6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C29H34ClN5O4 — CID 168962772

IUPAC6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCOc1ccc(/C(=N\OC(C)(C)C)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c(O)c1
InChIInChI=1S/C29H34ClN5O4/c1-29(2,3)39-33-25(20-12-11-19(38-6)15-23(20)36)17-7-9-18(10-8-17)34(4)27-21(16-31)28(37)35(5)22-13-14-24(30)32-26(22)27/h11-15,17-18,36H,7-10H2,1-6H3/b33-25-
InChIKeyHEQSBULRBOMGDH-IVQJCJPDSA-N
MW552.08 g/mol
LogP5.39
Rot. Bonds6

About 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 168962772) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID168962772
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC Name6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCOc1ccc(/C(=N\OC(C)(C)C)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c(O)c1
InChIInChI=1S/C29H34ClN5O4/c1-29(2,3)39-33-25(20-12-11-19(38-6)15-23(20)36)17-7-9-18(10-8-17)34(4)27-21(16-31)28(37)35(5)22-13-14-24(30)32-26(22)27/h11-15,17-18,36H,7-10H2,1-6H3/b33-25-
InChIKeyHEQSBULRBOMGDH-IVQJCJPDSA-N
XLogP5.39
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 168962772) is 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1ccc(/C(=N\OC(C)(C)C)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c(O)c1.
What is the InChIKey of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is HEQSBULRBOMGDH-IVQJCJPDSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-29(2,3)39-33-25(20-12-11-19(38-6)15-23(20)36)17-7-9-18(10-8-17)34(4)27-21(16-31)28(37)35(5)22-13-14-24(30)32-26(22)27/h11-15,17-18,36H,7-10H2,1-6H3/b33-25-.
What are the key properties of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 552.08 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 168962772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).