(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C31H28N2O3 — CID 1113102

IUPAC(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1
InChIInChI=1S/C31H28N2O3/c1-20-25(18-32)30(31-26(33-20)15-24(16-27(31)34)22-11-7-4-8-12-22)23-13-14-28(29(17-23)35-2)36-19-21-9-5-3-6-10-21/h3-14,17,24,30,33H,15-16,19H2,1-2H3/t24-,30+/m1/s1
InChIKeyKNNLQPINRLAXSB-HLADLETHSA-N
MW476.58 g/mol
LogP6.16
Rot. Bonds6

About (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1113102) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID1113102
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1
InChIInChI=1S/C31H28N2O3/c1-20-25(18-32)30(31-26(33-20)15-24(16-27(31)34)22-11-7-4-8-12-22)23-13-14-28(29(17-23)35-2)36-19-21-9-5-3-6-10-21/h3-14,17,24,30,33H,15-16,19H2,1-2H3/t24-,30+/m1/s1
InChIKeyKNNLQPINRLAXSB-HLADLETHSA-N
XLogP6.16
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl (4R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98144546
ethyl (4S,7S)-7-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007466
4-(3-methoxy-4-phenylmethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061843
(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 700176
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 92907423
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995466
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995520
9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062215
2-methoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182348
(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1098875
7-(4-ethylphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062059

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1113102) is (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1.
What is the InChIKey of (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is KNNLQPINRLAXSB-HLADLETHSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-20-25(18-32)30(31-26(33-20)15-24(16-27(31)34)22-11-7-4-8-12-22)23-13-14-28(29(17-23)35-2)36-19-21-9-5-3-6-10-21/h3-14,17,24,30,33H,15-16,19H2,1-2H3/t24-,30+/m1/s1.
What are the key properties of (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1113102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).