(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

C42H47ClN5O7+ — CID 57388959

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 57388959) has the molecular formula C42H47ClN5O7+ and a molecular weight of 769.32 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 57388959
• Molecular Formula: C42H47ClN5O7+
• Molecular Weight: 769.32 g/mol
• Exact Mass: 768.32
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: COc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)c(Cl)c(C)c1NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C42H46ClN5O7/c1-25-39(43)33(23-36(54-4)40(25)44-24-35(50)30-13-15-34(49)41-31(30)14-17-38(52)47-41)45-37(51)16-11-26-10-12-29(27-8-6-5-7-9-27)32(22-26)46-42(53)55-28-18-20-48(2,3)21-19-28/h5-10,12-15,17,22-23,28,35,44,50H,11,16,18-21,24H2,1-4H3,(H3-,45,46,47,49,51,52,53)/p+1/t35-/m0/s1
• InChIKey: UUJQZCAWBYAHGH-DHUJRADRSA-O
• XLogP: 7.38
• TPSA: 162.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.32
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 57388959) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)c(Cl)c(C)c1NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is UUJQZCAWBYAHGH-DHUJRADRSA-O. The full InChI is InChI=1S/C42H46ClN5O7/c1-25-39(43)33(23-36(54-4)40(25)44-24-35(50)30-13-15-34(49)41-31(30)14-17-38(52)47-41)45-37(51)16-11-26-10-12-29(27-8-6-5-7-9-27)32(22-26)46-42(53)55-28-18-20-48(2,3)21-19-28/h5-10,12-15,17,22-23,28,35,44,50H,11,16,18-21,24H2,1-4H3,(H3-,45,46,47,49,51,52,53)/p+1/t35-/m0/s1.

What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 769.32 g/mol, XLogP of 7.38, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 57388959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).