19-cyclohexyl-N-ethylsulfonyl-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

C36H44N4O5S — CID 25154013

IUPAC19-cyclohexyl-N-ethylsulfonyl-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
SMILESCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3
InChIInChI=1S/C36H44N4O5S/c1-4-46(43,44)37-34(41)23-10-14-28-31(16-23)39-21-36(35(42)40-24-11-12-25(40)20-38(2)19-24)18-30(36)29-17-26(45-3)13-15-27(29)33(39)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,4-9,11-12,18-21H2,1-3H3,(H,37,41)
InChIKeyBCJGTOSXUYXOCL-UHFFFAOYSA-N
MW644.84 g/mol
LogP5.24
Rot. Bonds6

About 19-cyclohexyl-N-ethylsulfonyl-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-ethylsulfonyl-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 25154013) has the molecular formula C36H44N4O5S and a molecular weight of 644.84 g/mol. Its IUPAC name is 19-cyclohexyl-N-ethylsulfonyl-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-ethylsulfonyl-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 CID25154013
Molecular FormulaC36H44N4O5S
Molecular Weight644.84 g/mol
Exact Mass644.30
IUPAC Name19-cyclohexyl-N-ethylsulfonyl-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
SMILESCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3
InChIInChI=1S/C36H44N4O5S/c1-4-46(43,44)37-34(41)23-10-14-28-31(16-23)39-21-36(35(42)40-24-11-12-25(40)20-38(2)19-24)18-30(36)29-17-26(45-3)13-15-27(29)33(39)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,4-9,11-12,18-21H2,1-3H3,(H,37,41)
InChIKeyBCJGTOSXUYXOCL-UHFFFAOYSA-N
XLogP5.24
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-N-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-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 25154013) is 19-cyclohexyl-N-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-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 CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3.
What is the InChIKey of 19-cyclohexyl-N-ethylsulfonyl-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 BCJGTOSXUYXOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5S/c1-4-46(43,44)37-34(41)23-10-14-28-31(16-23)39-21-36(35(42)40-24-11-12-25(40)20-38(2)19-24)18-30(36)29-17-26(45-3)13-15-27(29)33(39)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,4-9,11-12,18-21H2,1-3H3,(H,37,41).
What are the key properties of 19-cyclohexyl-N-ethylsulfonyl-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-ethylsulfonyl-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 644.84 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-ethylsulfonyl-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 25154013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).