N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide

C33H29Cl2N2O5P — CID 12042663

IUPACN-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(O)P(=O)(OCc1ccccc1)OCc1ccccc1)c1cnc2ccccc2c1
InChIInChI=1S/C33H29Cl2N2O5P/c34-28-16-15-25(17-29(28)35)18-31(37-32(38)27-19-26-13-7-8-14-30(26)36-20-27)33(39)43(40,41-21-23-9-3-1-4-10-23)42-22-24-11-5-2-6-12-24/h1-17,19-20,31,33,39H,18,21-22H2,(H,37,38)/t31-,33?/m0/s1
InChIKeyAWHVUUXJEWHOJM-MOJIJOCKSA-N
MW635.48 g/mol
LogP7.83
Rot. Bonds12

About N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide

N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide (PubChem CID 12042663) has the molecular formula C33H29Cl2N2O5P and a molecular weight of 635.48 g/mol. Its IUPAC name is N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide
PubChem CID12042663
Molecular FormulaC33H29Cl2N2O5P
Molecular Weight635.48 g/mol
Exact Mass634.12
IUPAC NameN-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(O)P(=O)(OCc1ccccc1)OCc1ccccc1)c1cnc2ccccc2c1
InChIInChI=1S/C33H29Cl2N2O5P/c34-28-16-15-25(17-29(28)35)18-31(37-32(38)27-19-26-13-7-8-14-30(26)36-20-27)33(39)43(40,41-21-23-9-3-1-4-10-23)42-22-24-11-5-2-6-12-24/h1-17,19-20,31,33,39H,18,21-22H2,(H,37,38)/t31-,33?/m0/s1
InChIKeyAWHVUUXJEWHOJM-MOJIJOCKSA-N
XLogP7.83
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.48
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide
CID 57080445
3-hydroxy-2-(quinoline-3-carbonylamino)propanoic acid
CID 110489479
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
CID 57257664
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226
2-(3,5-dichloro-4-hydroxyphenyl)-1-quinolin-3-ylethanone
CID 66716474
N-(1,3-dicyclopropylpropan-2-yl)quinoline-3-carboxamide
CID 155104929
4-(methoxymethyl)-N-quinolin-3-ylbenzamide
CID 18153378
N-(6-amino-5-cyclohexyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl)-5,6-dichloropyridine-3-carboxamide
CID 22452505
4-oxo-4-[2-(quinoline-3-carbonyl)hydrazinyl]butanoic acid
CID 71515447
5,6-dichloro-N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-3-carboxamide
CID 63259936
N-[2-(4-fluorophenyl)ethyl]quinoline-3-carboxamide
CID 110694769
1-(3,4-dichlorophenyl)-3-quinolin-3-ylurea
CID 2239305

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide (CID 12042663) is N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide is O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(O)P(=O)(OCc1ccccc1)OCc1ccccc1)c1cnc2ccccc2c1.
What is the InChIKey of N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide?
The InChIKey is AWHVUUXJEWHOJM-MOJIJOCKSA-N. The full InChI is InChI=1S/C33H29Cl2N2O5P/c34-28-16-15-25(17-29(28)35)18-31(37-32(38)27-19-26-13-7-8-14-30(26)36-20-27)33(39)43(40,41-21-23-9-3-1-4-10-23)42-22-24-11-5-2-6-12-24/h1-17,19-20,31,33,39H,18,21-22H2,(H,37,38)/t31-,33?/m0/s1.
What are the key properties of N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide?
N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide has a molecular weight of 635.48 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 12042663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).