(1S,9R)-11-[[6-[[4-(4-chlorophenyl)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

C29H34ClN5O3 — CID 71755349

IUPAC(1S,9R)-11-[[6-[[4-(4-chlorophenyl)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
SMILESCn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H34ClN5O3/c1-31-24(18-33-15-20-13-21(17-33)25-3-2-4-28(37)35(25)16-20)14-27(36)29(38)26(31)19-32-9-11-34(12-10-32)23-7-5-22(30)6-8-23/h2-8,14,20-21,38H,9-13,15-19H2,1H3/t20-,21+/m1/s1
InChIKeyFBZJSHIDSGOJLG-RTWAWAEBSA-N
MW536.08 g/mol
LogP2.85
Rot. Bonds5

About (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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

(1S,9R)-11-[[6-[[4-(4-chlorophenyl)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 (PubChem CID 71755349) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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.

Molecular Properties

Compound Name(1S,9R)-11-[[6-[[4-(4-chlorophenyl)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
PubChem CID71755349
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name(1S,9R)-11-[[6-[[4-(4-chlorophenyl)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
SMILESCn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H34ClN5O3/c1-31-24(18-33-15-20-13-21(17-33)25-3-2-4-28(37)35(25)16-20)14-27(36)29(38)26(31)19-32-9-11-34(12-10-32)23-7-5-22(30)6-8-23/h2-8,14,20-21,38H,9-13,15-19H2,1H3/t20-,21+/m1/s1
InChIKeyFBZJSHIDSGOJLG-RTWAWAEBSA-N
XLogP2.85
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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 with MolForge

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Launch Full Analysis

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-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
(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
(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
(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
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,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-[[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
(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
(1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-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 71754785
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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?
The IUPAC name of (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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 71755349) is (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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.
What is the SMILES notation for (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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?
The canonical SMILES for (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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 is Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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?
The InChIKey is FBZJSHIDSGOJLG-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-31-24(18-33-15-20-13-21(17-33)25-3-2-4-28(37)35(25)16-20)14-27(36)29(38)26(31)19-32-9-11-34(12-10-32)23-7-5-22(30)6-8-23/h2-8,14,20-21,38H,9-13,15-19H2,1H3/t20-,21+/m1/s1.
What are the key properties of (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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?
(1S,9R)-11-[[6-[[4-(4-chlorophenyl)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 has a molecular weight of 536.08 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[[6-[[4-(4-chlorophenyl)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 is sourced from PubChem (CID 71755349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).