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

C25H41ClN4O8P2 — CID 145307328

IUPAC[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC=O)c1ccnc2cc(Cl)ccc12.CNC(P(O)O)P(=O)(O)O
InChIInChI=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)
InChIKeyMIANMZXLRKBOBZ-UHFFFAOYSA-N
MW623.02 g/mol
LogP4.28
Rot. Bonds15

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 CID145307328
Molecular FormulaC25H41ClN4O8P2
Molecular Weight623.02 g/mol
Exact Mass622.21
IUPAC Name[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC=O)c1ccnc2cc(Cl)ccc12.CNC(P(O)O)P(=O)(O)O
InChIInChI=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)
InChIKeyMIANMZXLRKBOBZ-UHFFFAOYSA-N
XLogP4.28
TPSA172.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.02
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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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).