(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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

C40H50N4O5S — CID 46896624

IUPAC(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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)[C@@H]1C[C@]1(C(=O)N1CC34CCCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C40H50N4O5S/c1-25(2)50(47,48)41-36(45)27-11-13-30-33(17-27)44-24-40(37(46)43-22-38-15-8-16-39(38,23-43)21-42(3)20-38)19-32(40)31-18-28(49-4)12-14-29(31)35(44)34(30)26-9-6-5-7-10-26/h11-14,17-18,25-26,32H,5-10,15-16,19-24H2,1-4H3,(H,41,45)/t32-,38?,39?,40-/m0/s1
InChIKeyVALIENGUOYGZQE-LUUJKXMLSA-N
MW698.93 g/mol
LogP6.26
Rot. Bonds6

About (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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

(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 46896624) has the molecular formula C40H50N4O5S and a molecular weight of 698.93 g/mol. Its IUPAC name is (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 Name(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 CID46896624
Molecular FormulaC40H50N4O5S
Molecular Weight698.93 g/mol
Exact Mass698.35
IUPAC Name(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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)[C@@H]1C[C@]1(C(=O)N1CC34CCCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C40H50N4O5S/c1-25(2)50(47,48)41-36(45)27-11-13-30-33(17-27)44-24-40(37(46)43-22-38-15-8-16-39(38,23-43)21-42(3)20-38)19-32(40)31-18-28(49-4)12-14-29(31)35(44)34(30)26-9-6-5-7-10-26/h11-14,17-18,25-26,32H,5-10,15-16,19-24H2,1-4H3,(H,41,45)/t32-,38?,39?,40-/m0/s1
InChIKeyVALIENGUOYGZQE-LUUJKXMLSA-N
XLogP6.26
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 46896624) is (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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)[C@@H]1C[C@]1(C(=O)N1CC34CCCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 VALIENGUOYGZQE-LUUJKXMLSA-N. The full InChI is InChI=1S/C40H50N4O5S/c1-25(2)50(47,48)41-36(45)27-11-13-30-33(17-27)44-24-40(37(46)43-22-38-15-8-16-39(38,23-43)21-42(3)20-38)19-32(40)31-18-28(49-4)12-14-29(31)35(44)34(30)26-9-6-5-7-10-26/h11-14,17-18,25-26,32H,5-10,15-16,19-24H2,1-4H3,(H,41,45)/t32-,38?,39?,40-/m0/s1.
What are the key properties of (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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?
(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 698.93 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-N-propan-2-ylsulfonyl-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 46896624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).