19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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

C37H44N4O5S — CID 25153815

IUPAC19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C37H44N4O5S/c1-39-19-24-9-10-25(20-39)41(24)36(43)37-18-31(37)30-17-26(46-2)11-15-28(30)34-33(22-6-4-3-5-7-22)29-14-8-23(16-32(29)40(34)21-37)35(42)38-47(44,45)27-12-13-27/h8,11,14-17,22,24-25,27,31H,3-7,9-10,12-13,18-21H2,1-2H3,(H,38,42)
InChIKeyHVBJBFLODLLRIN-UHFFFAOYSA-N
MW656.85 g/mol
LogP5.38
Rot. Bonds6

About 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 25153815) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 g/mol. Its IUPAC name is 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 CID25153815
Molecular FormulaC37H44N4O5S
Molecular Weight656.85 g/mol
Exact Mass656.30
IUPAC Name19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C37H44N4O5S/c1-39-19-24-9-10-25(20-39)41(24)36(43)37-18-31(37)30-17-26(46-2)11-15-28(30)34-33(22-6-4-3-5-7-22)29-14-8-23(16-32(29)40(34)21-37)35(42)38-47(44,45)27-12-13-27/h8,11,14-17,22,24-25,27,31H,3-7,9-10,12-13,18-21H2,1-2H3,(H,38,42)
InChIKeyHVBJBFLODLLRIN-UHFFFAOYSA-N
XLogP5.38
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 25153815) is 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.
What is the InChIKey of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 HVBJBFLODLLRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O5S/c1-39-19-24-9-10-25(20-39)41(24)36(43)37-18-31(37)30-17-26(46-2)11-15-28(30)34-33(22-6-4-3-5-7-22)29-14-8-23(16-32(29)40(34)21-37)35(42)38-47(44,45)27-12-13-27/h8,11,14-17,22,24-25,27,31H,3-7,9-10,12-13,18-21H2,1-2H3,(H,38,42).
What are the key properties of 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 656.85 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 25153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).