Question 1

What is the IUPAC name of 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

Accepted Answer

The IUPAC name of 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 158197191) is 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Question 2

What is the SMILES notation for 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

Accepted Answer

The canonical SMILES for 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1C3COCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3COCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3COCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1[C@@H]3CCC[C@H]1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21.

Question 3

What is the InChIKey of 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

Accepted Answer

The InChIKey is GAMDUKKANNUMOX-MFYVEMPKSA-N. The full InChI is InChI=1S/C38H45N3O7S.C36H40F3N3O7S.C36H40F3N3O6S.C35H38F3N3O7S/c1-46-27-12-14-29-31(16-27)32-17-38(32,37(43)41-25-18-47-20-26(41)21-48-19-25)22-40-33-15-24(36(42)39-49(44,45)28-9-5-6-10-28)11-13-30(33)34(35(29)40)23-7-3-2-4-8-23;1-47-25-8-10-26-28(14-25)29-15-35(29,34(44)42-23-16-48-18-24(42)19-49-17-23)20-41-30-13-22(33(43)40-50(45,46)12-11-36(37,38)39)7-9-27(30)31(32(26)41)21-5-3-2-4-6-21;1-47-25-11-13-26-28(15-25)29-16-35(29,34(44)42-23-8-5-9-24(42)18-48-17-23)19-41-30-14-22(33(43)40-49(45,46)20-36(37,38)39)10-12-27(30)31(32(26)41)21-6-3-2-4-7-21;1-46-24-8-10-25-27(12-24)28-13-34(28,33(43)41-22-14-47-16-23(41)17-48-15-22)18-40-29-11-21(32(42)39-49(44,45)19-35(36,37)38)7-9-26(29)30(31(25)40)20-5-3-2-4-6-20/h11-16,23,25-26,28,32H,2-10,17-22H2,1H3,(H,39,42);7-10,13-14,21,23-24,29H,2-6,11-12,15-20H2,1H3,(H,40,43);10-15,21,23-24,29H,2-9,16-20H2,1H3,(H,40,43);7-12,20,22-23,28H,2-6,13-19H2,1H3,(H,39,42)/t;;23-,24+,29?,35?;.

Question 4

What are the key properties of 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

Accepted Answer

19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 2805.21 g/mol, XLogP of 22.32, 25 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 158197191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
PubChem CID	158197191
Molecular Formula	C145H163F9N12O27S4
Molecular Weight	2805.21 g/mol
Exact Mass	2803.05
IUPAC Name	19-cyclohexyl-N-cyclopentylsulfonyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-10-(3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-5-methoxy-N-(3,3,3-trifluoropropylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-[(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILES	COc1ccc2c(c1)C1CC1(C(=O)N1C3COCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3COCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3COCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1[C@@H]3CCC[C@H]1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21
InChI	InChI=1S/C38H45N3O7S.C36H40F3N3O7S.C36H40F3N3O6S.C35H38F3N3O7S/c1-46-27-12-14-29-31(16-27)32-17-38(32,37(43)41-25-18-47-20-26(41)21-48-19-25)22-40-33-15-24(36(42)39-49(44,45)28-9-5-6-10-28)11-13-30(33)34(35(29)40)23-7-3-2-4-8-23;1-47-25-8-10-26-28(14-25)29-15-35(29,34(44)42-23-16-48-18-24(42)19-49-17-23)20-41-30-13-22(33(43)40-50(45,46)12-11-36(37,38)39)7-9-27(30)31(32(26)41)21-5-3-2-4-6-21;1-47-25-11-13-26-28(15-25)29-16-35(29,34(44)42-23-8-5-9-24(42)18-48-17-23)19-41-30-14-22(33(43)40-49(45,46)20-36(37,38)39)10-12-27(30)31(32(26)41)21-6-3-2-4-7-21;1-46-24-8-10-25-27(12-24)28-13-34(28,33(43)41-22-14-47-16-23(41)17-48-15-22)18-40-29-11-21(32(42)39-49(44,45)19-35(36,37)38)7-9-26(29)30(31(25)40)20-5-3-2-4-6-20/h11-16,23,25-26,28,32H,2-10,17-22H2,1H3,(H,39,42);7-10,13-14,21,23-24,29H,2-6,11-12,15-20H2,1H3,(H,40,43);10-15,21,23-24,29H,2-9,16-20H2,1H3,(H,40,43);7-12,20,22-23,28H,2-6,13-19H2,1H3,(H,39,42)/t;;23-,24+,29?,35?;
InChIKey	GAMDUKKANNUMOX-MFYVEMPKSA-N
XLogP	22.32
TPSA	455.45 Å²
H-Bond Donors	4
H-Bond Acceptors	31
Rotatable Bonds	25
Heavy Atoms	197
Complexity	—

Rule	Value
MW ≤ 500	2805.21
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions