[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid

C25H38ClN3O10P2 — CID 157226755

IUPAC[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid
SMILESCCN(CCO)CCCC(C)N(C(=O)OCCCC(=O)CC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H38ClN3O10P2/c1-3-28(13-14-30)12-4-6-18(2)29(23-10-11-27-22-16-19(26)8-9-21(22)23)25(32)39-15-5-7-20(31)17-24(40(33,34)35)41(36,37)38/h8-11,16,18,24,30H,3-7,12-15,17H2,1-2H3,(H2,33,34,35)(H2,36,37,38)
InChIKeyMTQOPZYWBABNGL-UHFFFAOYSA-N
MW637.99 g/mol
LogP3.73
Rot. Bonds17

About [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid

[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid (PubChem CID 157226755) has the molecular formula C25H38ClN3O10P2 and a molecular weight of 637.99 g/mol. Its IUPAC name is [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid.

Molecular Properties

Compound Name[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid
PubChem CID157226755
Molecular FormulaC25H38ClN3O10P2
Molecular Weight637.99 g/mol
Exact Mass637.17
IUPAC Name[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid
SMILESCCN(CCO)CCCC(C)N(C(=O)OCCCC(=O)CC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H38ClN3O10P2/c1-3-28(13-14-30)12-4-6-18(2)29(23-10-11-27-22-16-19(26)8-9-21(22)23)25(32)39-15-5-7-20(31)17-24(40(33,34)35)41(36,37)38/h8-11,16,18,24,30H,3-7,12-15,17H2,1-2H3,(H2,33,34,35)(H2,36,37,38)
InChIKeyMTQOPZYWBABNGL-UHFFFAOYSA-N
XLogP3.73
TPSA198.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.99
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid?
The IUPAC name of [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid (CID 157226755) is [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid.
What is the SMILES notation for [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid?
The canonical SMILES for [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid is CCN(CCO)CCCC(C)N(C(=O)OCCCC(=O)CC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid?
The InChIKey is MTQOPZYWBABNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O10P2/c1-3-28(13-14-30)12-4-6-18(2)29(23-10-11-27-22-16-19(26)8-9-21(22)23)25(32)39-15-5-7-20(31)17-24(40(33,34)35)41(36,37)38/h8-11,16,18,24,30H,3-7,12-15,17H2,1-2H3,(H2,33,34,35)(H2,36,37,38).
What are the key properties of [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid?
[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid has a molecular weight of 637.99 g/mol, XLogP of 3.73, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid is sourced from PubChem (CID 157226755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).