19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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

C39H43N5O5S — CID 25013742

IUPAC19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CCN(c3ccccn3)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C39H43N5O5S/c1-49-27-11-15-29-31(22-27)32-23-39(32,38(46)43-19-17-42(18-20-43)34-9-5-6-16-40-34)24-44-33-21-26(37(45)41-50(47,48)28-12-13-28)10-14-30(33)35(36(29)44)25-7-3-2-4-8-25/h5-6,9-11,14-16,21-22,25,28,32H,2-4,7-8,12-13,17-20,23-24H2,1H3,(H,41,45)
InChIKeyOIJBKTXJJFWIMB-UHFFFAOYSA-N
MW693.87 g/mol
LogP5.82
Rot. Bonds7

About 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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 25013742) has the molecular formula C39H43N5O5S and a molecular weight of 693.87 g/mol. Its IUPAC name is 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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.

Molecular Properties

Compound Name19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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 CID25013742
Molecular FormulaC39H43N5O5S
Molecular Weight693.87 g/mol
Exact Mass693.30
IUPAC Name19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CCN(c3ccccn3)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C39H43N5O5S/c1-49-27-11-15-29-31(22-27)32-23-39(32,38(46)43-19-17-42(18-20-43)34-9-5-6-16-40-34)24-44-33-21-26(37(45)41-50(47,48)28-12-13-28)10-14-30(33)35(36(29)44)25-7-3-2-4-8-25/h5-6,9-11,14-16,21-22,25,28,32H,2-4,7-8,12-13,17-20,23-24H2,1H3,(H,41,45)
InChIKeyOIJBKTXJJFWIMB-UHFFFAOYSA-N
XLogP5.82
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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?
The IUPAC name of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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 25013742) is 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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.
What is the SMILES notation for 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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?
The canonical SMILES for 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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)N1CCN(c3ccccn3)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.
What is the InChIKey of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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?
The InChIKey is OIJBKTXJJFWIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O5S/c1-49-27-11-15-29-31(22-27)32-23-39(32,38(46)43-19-17-42(18-20-43)34-9-5-6-16-40-34)24-44-33-21-26(37(45)41-50(47,48)28-12-13-28)10-14-30(33)35(36(29)44)25-7-3-2-4-8-25/h5-6,9-11,14-16,21-22,25,28,32H,2-4,7-8,12-13,17-20,23-24H2,1H3,(H,41,45).
What are the key properties of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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 693.87 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(4-pyridin-2-ylpiperazine-1-carbonyl)-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 25013742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).