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

C40H44N6O6 — CID 139450528

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

(4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 139450528) has the molecular formula C40H44N6O6 and a molecular weight of 704.83 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 139450528
• Molecular Formula: C40H44N6O6
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.33
• IUPAC Name: (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• SMILES: NC1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cn3)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C40H44N6O6/c41-28-11-13-29(14-12-28)46(40(51)52)33-21-25(9-15-30(33)27-6-2-1-3-7-27)5-4-8-37(49)44-36-19-10-26(23-43-36)22-42-24-35(48)31-16-18-34(47)39-32(31)17-20-38(50)45-39/h1-3,6-7,9-10,15-21,23,28-29,35,42,47-48H,4-5,8,11-14,22,24,41H2,(H,45,50)(H,51,52)(H,43,44,49)
• InChIKey: SZTITQOKVJCHJL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 193.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 139450528) is (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

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

The canonical SMILES for (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is NC1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cn3)ccc2-c2ccccc2)CC1.

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

The InChIKey is SZTITQOKVJCHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O6/c41-28-11-13-29(14-12-28)46(40(51)52)33-21-25(9-15-30(33)27-6-2-1-3-7-27)5-4-8-37(49)44-36-19-10-26(23-43-36)22-42-24-35(48)31-16-18-34(47)39-32(31)17-20-38(50)45-39/h1-3,6-7,9-10,15-21,23,28-29,35,42,47-48H,4-5,8,11-14,22,24,41H2,(H,45,50)(H,51,52)(H,43,44,49).

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

(4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 704.83 g/mol, XLogP of 5.83, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 139450528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).