(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C30H37N5O4 — CID 71754790

IUPAC(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccccc1N1CCN(Cc2c(O)c(=O)cc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1
InChIInChI=1S/C30H37N5O4/c1-31-23(19-33-16-21-14-22(18-33)24-7-5-9-29(37)35(24)17-21)15-27(36)30(38)26(31)20-32-10-12-34(13-11-32)25-6-3-4-8-28(25)39-2/h3-9,15,21-22,38H,10-14,16-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyBUPPOPPRPDCLIK-YADHBBJMSA-N
MW531.66 g/mol
LogP2.20
Rot. Bonds6

About (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 71754790) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID71754790
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccccc1N1CCN(Cc2c(O)c(=O)cc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1
InChIInChI=1S/C30H37N5O4/c1-31-23(19-33-16-21-14-22(18-33)24-7-5-9-29(37)35(24)17-21)15-27(36)30(38)26(31)20-32-10-12-34(13-11-32)25-6-3-4-8-28(25)39-2/h3-9,15,21-22,38H,10-14,16-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyBUPPOPPRPDCLIK-YADHBBJMSA-N
XLogP2.20
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754506
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754482
(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664727
(1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982553
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754370
(1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982673
(9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665288
(9R)-11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665141
11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087173
(1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162987616
(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163043187
(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353885

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 71754790) is (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccccc1N1CCN(Cc2c(O)c(=O)cc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1.
What is the InChIKey of (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BUPPOPPRPDCLIK-YADHBBJMSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-31-23(19-33-16-21-14-22(18-33)24-7-5-9-29(37)35(24)17-21)15-27(36)30(38)26(31)20-32-10-12-34(13-11-32)25-6-3-4-8-28(25)39-2/h3-9,15,21-22,38H,10-14,16-20H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 531.66 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 71754790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).