4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one

C31H35N3O3 — CID 134189189

IUPAC4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CC34CC56CC3CC2[C@H]4C52CCN(CC3CC3)C6Cc3ccc(O)cc32)cc1=O
InChIInChI=1S/C31H35N3O3/c1-32-8-6-20(11-26(32)36)28(37)34-17-29-16-30-14-21(29)12-24(34)27(29)31(30)7-9-33(15-18-2-3-18)25(30)10-19-4-5-22(35)13-23(19)31/h4-6,8,11,13,18,21,24-25,27,35H,2-3,7,9-10,12,14-17H2,1H3/t21?,24?,25?,27-,29?,30?,31?/m1/s1
InChIKeyBCDXMQNNQVDAPO-PQIJNDOKSA-N
MW497.64 g/mol
LogP3.31
Rot. Bonds3

About 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one

4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one (PubChem CID 134189189) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one
PubChem CID134189189
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CC34CC56CC3CC2[C@H]4C52CCN(CC3CC3)C6Cc3ccc(O)cc32)cc1=O
InChIInChI=1S/C31H35N3O3/c1-32-8-6-20(11-26(32)36)28(37)34-17-29-16-30-14-21(29)12-24(34)27(29)31(30)7-9-33(15-18-2-3-18)25(30)10-19-4-5-22(35)13-23(19)31/h4-6,8,11,13,18,21,24-25,27,35H,2-3,7,9-10,12,14-17H2,1H3/t21?,24?,25?,27-,29?,30?,31?/m1/s1
InChIKeyBCDXMQNNQVDAPO-PQIJNDOKSA-N
XLogP3.31
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

2-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-4-one
CID 122550931
N-[18-(cyclopropylmethyl)-4-hydroxy-12-methyl-18-azahexacyclo[7.6.3.110,13.01,10.02,7.012,15]nonadeca-2(7),3,5-trien-14-yl]-N,1-dimethyl-6-oxopyridine-2-carboxamide
CID 147068674
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252
3-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-N,N-diethylbenzamide
CID 71510167
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923
2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate
CID 151267404
3-[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]benzonitrile
CID 90384921
[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 138683511
4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
CID 72695390

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one (CID 134189189) is 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one is Cn1ccc(C(=O)N2CC34CC56CC3CC2[C@H]4C52CCN(CC3CC3)C6Cc3ccc(O)cc32)cc1=O.
What is the InChIKey of 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one?
The InChIKey is BCDXMQNNQVDAPO-PQIJNDOKSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-32-8-6-20(11-26(32)36)28(37)34-17-29-16-30-14-21(29)12-24(34)27(29)31(30)7-9-33(15-18-2-3-18)25(30)10-19-4-5-22(35)13-23(19)31/h4-6,8,11,13,18,21,24-25,27,35H,2-3,7,9-10,12,14-17H2,1H3/t21?,24?,25?,27-,29?,30?,31?/m1/s1.
What are the key properties of 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one?
4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one has a molecular weight of 497.64 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 134189189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).