(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C42H46ClN5O7 — CID 90240220

About (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240220) has the molecular formula C42H46ClN5O7 and a molecular weight of 768.31 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90240220
• Molecular Formula: C42H46ClN5O7
• Molecular Weight: 768.31 g/mol
• Exact Mass: 767.31
• IUPAC Name: (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• SMILES: COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(N(C(=O)O)C3CCC(N)CC3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C42H46ClN5O7/c1-55-38-22-34(33(43)21-27(38)23-45-24-37(50)31-16-18-36(49)41-32(31)17-19-40(52)47-41)46-39(51)9-5-6-25-10-15-30(26-7-3-2-4-8-26)35(20-25)48(42(53)54)29-13-11-28(44)12-14-29/h2-4,7-8,10,15-22,28-29,37,45,49-50H,5-6,9,11-14,23-24,44H2,1H3,(H,46,51)(H,47,52)(H,53,54)/t28?,29?,37-/m0/s1
• InChIKey: IVDLLYIARLIAFZ-QEBXUMPYSA-N
• XLogP: 7.10
• TPSA: 190.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.31
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 90240220) is (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(N(C(=O)O)C3CCC(N)CC3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The InChIKey is IVDLLYIARLIAFZ-QEBXUMPYSA-N. The full InChI is InChI=1S/C42H46ClN5O7/c1-55-38-22-34(33(43)21-27(38)23-45-24-37(50)31-16-18-36(49)41-32(31)17-19-40(52)47-41)46-39(51)9-5-6-25-10-15-30(26-7-3-2-4-8-26)35(20-25)48(42(53)54)29-13-11-28(44)12-14-29/h2-4,7-8,10,15-22,28-29,37,45,49-50H,5-6,9,11-14,23-24,44H2,1H3,(H,46,51)(H,47,52)(H,53,54)/t28?,29?,37-/m0/s1.

What are the key properties of (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 768.31 g/mol, XLogP of 7.10, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).