[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate

C25H41ClN4O8P2 — CID 145307328

About [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate

[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate (PubChem CID 145307328) has the molecular formula C25H41ClN4O8P2 and a molecular weight of 623.02 g/mol. Its IUPAC name is [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate
• PubChem CID: 145307328
• Molecular Formula: C25H41ClN4O8P2
• Molecular Weight: 623.02 g/mol
• Exact Mass: 622.21
• IUPAC Name: [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate
• SMILES: CCN(CC)CCCC(C)N(C(=O)OCCCC=O)c1ccnc2cc(Cl)ccc12.CNC(P(O)O)P(=O)(O)O
• InChI: InChI=1S/C23H32ClN3O3.C2H9NO5P2/c1-4-26(5-2)14-8-9-18(3)27(23(29)30-16-7-6-15-28)22-12-13-25-21-17-19(24)10-11-20(21)22;1-3-2(9(4)5)10(6,7)8/h10-13,15,17-18H,4-9,14,16H2,1-3H3;2-5H,1H3,(H2,6,7,8)
• InChIKey: MIANMZXLRKBOBZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 172.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.02
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate?

The IUPAC name of [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate (CID 145307328) is [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate.

What is the SMILES notation for [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate?

The canonical SMILES for [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate is CCN(CC)CCCC(C)N(C(=O)OCCCC=O)c1ccnc2cc(Cl)ccc12.CNC(P(O)O)P(=O)(O)O.

What is the InChIKey of [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate?

The InChIKey is MIANMZXLRKBOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O3.C2H9NO5P2/c1-4-26(5-2)14-8-9-18(3)27(23(29)30-16-7-6-15-28)22-12-13-25-21-17-19(24)10-11-20(21)22;1-3-2(9(4)5)10(6,7)8/h10-13,15,17-18H,4-9,14,16H2,1-3H3;2-5H,1H3,(H2,6,7,8).

What are the key properties of [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate?

[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate has a molecular weight of 623.02 g/mol, XLogP of 4.28, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 145307328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).