[[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid

C26H33ClN4O9P2 — CID 146618735

IUPAC[[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid
SMILESCCN(CC)CC(C)N(C(=O)OCc1ccc(C(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H33ClN4O9P2/c1-4-30(5-2)15-17(3)31(23-12-13-28-22-14-20(27)10-11-21(22)23)26(33)40-16-18-6-8-19(9-7-18)24(32)29-25(41(34,35)36)42(37,38)39/h6-14,17,25H,4-5,15-16H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39)
InChIKeyKLCXLDHOJSPRMU-UHFFFAOYSA-N
MW642.97 g/mol
LogP4.13
Rot. Bonds12

About [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid

[[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 146618735) has the molecular formula C26H33ClN4O9P2 and a molecular weight of 642.97 g/mol. Its IUPAC name is [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID146618735
Molecular FormulaC26H33ClN4O9P2
Molecular Weight642.97 g/mol
Exact Mass642.14
IUPAC Name[[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid
SMILESCCN(CC)CC(C)N(C(=O)OCc1ccc(C(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H33ClN4O9P2/c1-4-30(5-2)15-17(3)31(23-12-13-28-22-14-20(27)10-11-21(22)23)26(33)40-16-18-6-8-19(9-7-18)24(32)29-25(41(34,35)36)42(37,38)39/h6-14,17,25H,4-5,15-16H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39)
InChIKeyKLCXLDHOJSPRMU-UHFFFAOYSA-N
XLogP4.13
TPSA189.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.97
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid (CID 146618735) is [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid is CCN(CC)CC(C)N(C(=O)OCc1ccc(C(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is KLCXLDHOJSPRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O9P2/c1-4-30(5-2)15-17(3)31(23-12-13-28-22-14-20(27)10-11-21(22)23)26(33)40-16-18-6-8-19(9-7-18)24(32)29-25(41(34,35)36)42(37,38)39/h6-14,17,25H,4-5,15-16H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39).
What are the key properties of [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 642.97 g/mol, XLogP of 4.13, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[[(7-chloroquinolin-4-yl)-[1-(diethylamino)propan-2-yl]carbamoyl]oxymethyl]benzoyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 146618735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).