1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid

C37H35N3O7 — CID 146255442

IUPAC1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid
SMILESO=C(Cc1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C37H35N3O7/c41-31-16-14-29(30-15-17-33(43)39-35(30)31)32(42)20-38-19-25-6-8-26(9-7-25)21-47-28-12-10-24(11-13-28)18-34(44)40-22-37(23-40,36(45)46)27-4-2-1-3-5-27/h1-17,32,38,41-42H,18-23H2,(H,39,43)(H,45,46)/t32-/m0/s1
InChIKeyBBVVQPYRJNBZPV-YTTGMZPUSA-N
MW633.70 g/mol
LogP4.04
Rot. Bonds12

About 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid

1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid (PubChem CID 146255442) has the molecular formula C37H35N3O7 and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid
PubChem CID146255442
Molecular FormulaC37H35N3O7
Molecular Weight633.70 g/mol
Exact Mass633.25
IUPAC Name1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid
SMILESO=C(Cc1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C37H35N3O7/c41-31-16-14-29(30-15-17-33(43)39-35(30)31)32(42)20-38-19-25-6-8-26(9-7-25)21-47-28-12-10-24(11-13-28)18-34(44)40-22-37(23-40,36(45)46)27-4-2-1-3-5-27/h1-17,32,38,41-42H,18-23H2,(H,39,43)(H,45,46)/t32-/m0/s1
InChIKeyBBVVQPYRJNBZPV-YTTGMZPUSA-N
XLogP4.04
TPSA152.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.70
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid
CID 129167790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate
CID 174986148
1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 146255370
1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 146255441
1-[4-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethylsulfonylamino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 146255426
8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
CID 54771056
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate
CID 174984676
8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
CID 123913042
1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256733
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate
CID 174986119
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate
CID 154636728
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate
CID 174984680

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid (CID 146255442) is 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid is O=C(Cc1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O)(c2ccccc2)C1.
What is the InChIKey of 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid?
The InChIKey is BBVVQPYRJNBZPV-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H35N3O7/c41-31-16-14-29(30-15-17-33(43)39-35(30)31)32(42)20-38-19-25-6-8-26(9-7-25)21-47-28-12-10-24(11-13-28)18-34(44)40-22-37(23-40,36(45)46)27-4-2-1-3-5-27/h1-17,32,38,41-42H,18-23H2,(H,39,43)(H,45,46)/t32-/m0/s1.
What are the key properties of 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid?
1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid has a molecular weight of 633.70 g/mol, XLogP of 4.04, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylic acid is sourced from PubChem (CID 146255442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).