(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C20H27N3O2S — CID 92891726

IUPAC(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1C
InChIInChI=1S/C20H27N3O2S/c1-14-17-8-5-11-22(17)19-16(15-7-3-4-9-18(15)26-19)13-23(14)20(24)21-10-6-12-25-2/h5,8,11,14H,3-4,6-7,9-10,12-13H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyXCBJBDOXSDLAST-CQSZACIVSA-N
MW373.52 g/mol
LogP4.04
Rot. Bonds4

About (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92891726) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92891726
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1C
InChIInChI=1S/C20H27N3O2S/c1-14-17-8-5-11-22(17)19-16(15-7-3-4-9-18(15)26-19)13-23(14)20(24)21-10-6-12-25-2/h5,8,11,14H,3-4,6-7,9-10,12-13H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyXCBJBDOXSDLAST-CQSZACIVSA-N
XLogP4.04
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

N-(3-methoxypropyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948102
7-(4-methoxyphenyl)-N-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948030
N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792343
7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948039
methyl 3-[[(7S)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92873581
N-(3,4-dimethylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340794
7-methyl-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340799
7-(4-methoxyphenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948032
N-(2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792436
(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873560
(7R)-N-(3-chloro-4-methylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873538
(7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873552

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92891726) is (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1C.
What is the InChIKey of (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is XCBJBDOXSDLAST-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14-17-8-5-11-22(17)19-16(15-7-3-4-9-18(15)26-19)13-23(14)20(24)21-10-6-12-25-2/h5,8,11,14H,3-4,6-7,9-10,12-13H2,1-2H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92891726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).