(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C30H26N4O5 — CID 1007953

IUPAC(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H26N4O5/c1-38-27-15-10-19(16-20(27)18-39-23-13-11-22(12-14-23)34(36)37)28-24(17-31)30(32)33(21-6-3-2-4-7-21)25-8-5-9-26(35)29(25)28/h2-4,6-7,10-16,28H,5,8-9,18,32H2,1H3/t28-/m0/s1
InChIKeyFHMIUHRJIUEXLA-NDEPHWFRSA-N
MW522.56 g/mol
LogP5.49
Rot. Bonds7

About (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1007953) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1007953
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H26N4O5/c1-38-27-15-10-19(16-20(27)18-39-23-13-11-22(12-14-23)34(36)37)28-24(17-31)30(32)33(21-6-3-2-4-7-21)25-8-5-9-26(35)29(25)28/h2-4,6-7,10-16,28H,5,8-9,18,32H2,1H3/t28-/m0/s1
InChIKeyFHMIUHRJIUEXLA-NDEPHWFRSA-N
XLogP5.49
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40738225
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4R)-2-amino-1-(3-nitrophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041395
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126143180
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844352

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1007953) is (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FHMIUHRJIUEXLA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-38-27-15-10-19(16-20(27)18-39-23-13-11-22(12-14-23)34(36)37)28-24(17-31)30(32)33(21-6-3-2-4-7-21)25-8-5-9-26(35)29(25)28/h2-4,6-7,10-16,28H,5,8-9,18,32H2,1H3/t28-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 522.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1007953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).