(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride

C42H49Cl2N5O6 — CID 144649204

About (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride

(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride (PubChem CID 144649204) has the molecular formula C42H49Cl2N5O6 and a molecular weight of 790.79 g/mol. Its IUPAC name is (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
• PubChem CID: 144649204
• Molecular Formula: C42H49Cl2N5O6
• Molecular Weight: 790.79 g/mol
• Exact Mass: 789.31
• IUPAC Name: (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
• SMILES: Cl.Cl.NC1CCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C42H47N5O6.2ClH/c43-30-12-16-32(17-13-30)53-42(52)46-36-25-28(11-18-33(36)29-6-2-1-3-7-29)5-4-8-39(50)45-31-14-9-27(10-15-31)23-24-44-26-38(49)34-19-21-37(48)41-35(34)20-22-40(51)47-41;;/h1-3,6-7,9-11,14-15,18-22,25,30,32,38,44,48-49H,4-5,8,12-13,16-17,23-24,26,43H2,(H,45,50)(H,46,52)(H,47,51);2*1H/t30?,32?,38-;;/m0../s1
• InChIKey: UUZRMYCBTGEZPB-QOEZTOMCSA-N
• XLogP: 7.39
• TPSA: 178.80 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	790.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?

The IUPAC name of (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride (CID 144649204) is (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride.

What is the SMILES notation for (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?

The canonical SMILES for (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride is Cl.Cl.NC1CCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1.

What is the InChIKey of (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?

The InChIKey is UUZRMYCBTGEZPB-QOEZTOMCSA-N. The full InChI is InChI=1S/C42H47N5O6.2ClH/c43-30-12-16-32(17-13-30)53-42(52)46-36-25-28(11-18-33(36)29-6-2-1-3-7-29)5-4-8-39(50)45-31-14-9-27(10-15-31)23-24-44-26-38(49)34-19-21-37(48)41-35(34)20-22-40(51)47-41;;/h1-3,6-7,9-11,14-15,18-22,25,30,32,38,44,48-49H,4-5,8,12-13,16-17,23-24,26,43H2,(H,45,50)(H,46,52)(H,47,51);2*1H/t30?,32?,38-;;/m0../s1.

What are the key properties of (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?

(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride has a molecular weight of 790.79 g/mol, XLogP of 7.39, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride is sourced from PubChem (CID 144649204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).