1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C31H35N3O2 — CID 157399598

IUPAC1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NCC5CC5)c4)cc32)cc1
InChIInChI=1S/C31H35N3O2/c1-20-16-30(33-27-13-10-24(11-14-27)21(2)36-4)29-18-26(12-15-31(29)34(20)22(3)35)25-6-5-7-28(17-25)32-19-23-8-9-23/h5-7,10-15,17-18,20,23,30,32-33H,2,8-9,16,19H2,1,3-4H3/t20-,30+/m0/s1
InChIKeyCHPXKFQWCKGKFG-WENCNXQZSA-N
MW481.64 g/mol
LogP7.09
Rot. Bonds8

About 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 157399598) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID157399598
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NCC5CC5)c4)cc32)cc1
InChIInChI=1S/C31H35N3O2/c1-20-16-30(33-27-13-10-24(11-14-27)21(2)36-4)29-18-26(12-15-31(29)34(20)22(3)35)25-6-5-7-28(17-25)32-19-23-8-9-23/h5-7,10-15,17-18,20,23,30,32-33H,2,8-9,16,19H2,1,3-4H3/t20-,30+/m0/s1
InChIKeyCHPXKFQWCKGKFG-WENCNXQZSA-N
XLogP7.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 157399598) is 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is C=C(OC)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NCC5CC5)c4)cc32)cc1.
What is the InChIKey of 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is CHPXKFQWCKGKFG-WENCNXQZSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-20-16-30(33-27-13-10-24(11-14-27)21(2)36-4)29-18-26(12-15-31(29)34(20)22(3)35)25-6-5-7-28(17-25)32-19-23-8-9-23/h5-7,10-15,17-18,20,23,30,32-33H,2,8-9,16,19H2,1,3-4H3/t20-,30+/m0/s1.
What are the key properties of 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 481.64 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 157399598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).