6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

C34H37Cl2N4O4P — CID 89228100

IUPAC6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
SMILESCCOP(=O)(CCCc1cc(Cl)ccc1[C@@](N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1cncn1C)OCC
InChIInChI=1S/C34H37Cl2N4O4P/c1-5-43-45(42,44-6-2)16-8-10-24-18-27(36)13-14-30(24)34(37,32-21-38-22-39(32)3)25-12-15-31-29(19-25)28(20-33(41)40(31)4)23-9-7-11-26(35)17-23/h7,9,11-15,17-22H,5-6,8,10,16,37H2,1-4H3/t34-/m0/s1
InChIKeyIHAWPHALLIXNDU-UMSFTDKQSA-N
MW667.57 g/mol
LogP7.70
Rot. Bonds12

About 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (PubChem CID 89228100) has the molecular formula C34H37Cl2N4O4P and a molecular weight of 667.57 g/mol. Its IUPAC name is 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
PubChem CID89228100
Molecular FormulaC34H37Cl2N4O4P
Molecular Weight667.57 g/mol
Exact Mass666.19
IUPAC Name6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
SMILESCCOP(=O)(CCCc1cc(Cl)ccc1[C@@](N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1cncn1C)OCC
InChIInChI=1S/C34H37Cl2N4O4P/c1-5-43-45(42,44-6-2)16-8-10-24-18-27(36)13-14-30(24)34(37,32-21-38-22-39(32)3)25-12-15-31-29(19-25)28(20-33(41)40(31)4)23-9-7-11-26(35)17-23/h7,9,11-15,17-22H,5-6,8,10,16,37H2,1-4H3/t34-/m0/s1
InChIKeyIHAWPHALLIXNDU-UMSFTDKQSA-N
XLogP7.70
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.57
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (CID 89228100) is 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is CCOP(=O)(CCCc1cc(Cl)ccc1[C@@](N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1cncn1C)OCC.
What is the InChIKey of 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
The InChIKey is IHAWPHALLIXNDU-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H37Cl2N4O4P/c1-5-43-45(42,44-6-2)16-8-10-24-18-27(36)13-14-30(24)34(37,32-21-38-22-39(32)3)25-12-15-31-29(19-25)28(20-33(41)40(31)4)23-9-7-11-26(35)17-23/h7,9,11-15,17-22H,5-6,8,10,16,37H2,1-4H3/t34-/m0/s1.
What are the key properties of 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one has a molecular weight of 667.57 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 89228100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).