N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide

C43H47N5O4 — CID 164623453

IUPACN-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
SMILESCC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3ccc(cc3)-c3cccc(c3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C43H47N5O4/c1-30(2)32-14-18-38(19-15-32)48-41(49)26-31-12-20-39(21-13-31)51-25-7-24-47-28-37(45-46-47)29-52-40-22-16-33(17-23-40)34-8-6-9-35(27-34)42(48)43(50)44-36-10-4-3-5-11-36/h6,8-9,12-23,27-28,30,36,42H,3-5,7,10-11,24-26,29H2,1-2H3,(H,44,50)
InChIKeyTUEYHIGQXQARJT-UHFFFAOYSA-N
MW697.88 g/mol
LogP8.20
Rot. Bonds4

About N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide

N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide (PubChem CID 164623453) has the molecular formula C43H47N5O4 and a molecular weight of 697.88 g/mol. Its IUPAC name is N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
PubChem CID164623453
Molecular FormulaC43H47N5O4
Molecular Weight697.88 g/mol
Exact Mass697.36
IUPAC NameN-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
SMILESCC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3ccc(cc3)-c3cccc(c3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C43H47N5O4/c1-30(2)32-14-18-38(19-15-32)48-41(49)26-31-12-20-39(21-13-31)51-25-7-24-47-28-37(45-46-47)29-52-40-22-16-33(17-23-40)34-8-6-9-35(27-34)42(48)43(50)44-36-10-4-3-5-11-36/h6,8-9,12-23,27-28,30,36,42H,3-5,7,10-11,24-26,29H2,1-2H3,(H,44,50)
InChIKeyTUEYHIGQXQARJT-UHFFFAOYSA-N
XLogP8.20
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide with MolForge

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Related Compounds

N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
CID 164623592
8-benzyl-N-cyclohexyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164618241
(17S,20R,23S,29R)-20-benzyl-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
CID 71577698
9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one
CID 135118354
23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
CID 135095705
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
N-cycloheptyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589043
28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid
CID 123679740
(2R)-N-cyclohexyl-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-oxo-1-(4-propan-2-ylphenyl)azetidine-2-carboxamide
CID 1468017
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090870
(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one
CID 131911766
N-(cyclopentylcarbamoyl)-3-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24667835

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The IUPAC name of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide (CID 164623453) is N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The canonical SMILES for N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide is CC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3ccc(cc3)-c3cccc(c3)C2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The InChIKey is TUEYHIGQXQARJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5O4/c1-30(2)32-14-18-38(19-15-32)48-41(49)26-31-12-20-39(21-13-31)51-25-7-24-47-28-37(45-46-47)29-52-40-22-16-33(17-23-40)34-8-6-9-35(27-34)42(48)43(50)44-36-10-4-3-5-11-36/h6,8-9,12-23,27-28,30,36,42H,3-5,7,10-11,24-26,29H2,1-2H3,(H,44,50).
What are the key properties of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide has a molecular weight of 697.88 g/mol, XLogP of 8.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide is sourced from PubChem (CID 164623453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).