(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C25H27N3O4S — CID 100801670

IUPAC(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESC[C@H]1Cc2cccc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23
InChIInChI=1S/C25H27N3O4S/c1-17-15-19-5-4-6-21-23(19)28(17)16-22(24(21)29)25(30)26-12-11-18-7-9-20(10-8-18)33(31,32)27-13-2-3-14-27/h4-10,16-17H,2-3,11-15H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyLYFAKRLKBXRMEI-KRWDZBQOSA-N
MW465.58 g/mol
LogP2.88
Rot. Bonds6

About (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 100801670) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID100801670
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESC[C@H]1Cc2cccc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23
InChIInChI=1S/C25H27N3O4S/c1-17-15-19-5-4-6-21-23(19)28(17)16-22(24(21)29)25(30)26-12-11-18-7-9-20(10-8-18)33(31,32)27-13-2-3-14-27/h4-10,16-17H,2-3,11-15H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyLYFAKRLKBXRMEI-KRWDZBQOSA-N
XLogP2.88
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide with MolForge

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Related Compounds

(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
(2S)-2-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769694
(2S)-2-methyl-9-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878708
1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 133197640
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
CID 108736474
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
(2R)-6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878947
(2R)-N-(4-carbamoylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 100801670) is (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is C[C@H]1Cc2cccc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23.
What is the InChIKey of (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is LYFAKRLKBXRMEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-15-19-5-4-6-21-23(19)28(17)16-22(24(21)29)25(30)26-12-11-18-7-9-20(10-8-18)33(31,32)27-13-2-3-14-27/h4-10,16-17H,2-3,11-15H2,1H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 100801670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).