2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C30H26Cl3N3O7 — CID 45256164

IUPAC2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESCOc1ccc(Cl)c(CCN(C(=O)NC(Cc2cc(OC)ccc2Cl)C(=O)O)c2nc3ccc(Cl)cc3cc2C(=O)O)c1
InChIInChI=1S/C30H26Cl3N3O7/c1-42-20-4-6-23(32)16(12-20)9-10-36(27-22(28(37)38)14-18-11-19(31)3-8-25(18)34-27)30(41)35-26(29(39)40)15-17-13-21(43-2)5-7-24(17)33/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,35,41)(H,37,38)(H,39,40)
InChIKeyKYNPYHMNDNISNJ-UHFFFAOYSA-N
MW646.91 g/mol
LogP6.36
Rot. Bonds11

About 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45256164) has the molecular formula C30H26Cl3N3O7 and a molecular weight of 646.91 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45256164
Molecular FormulaC30H26Cl3N3O7
Molecular Weight646.91 g/mol
Exact Mass645.08
IUPAC Name2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESCOc1ccc(Cl)c(CCN(C(=O)NC(Cc2cc(OC)ccc2Cl)C(=O)O)c2nc3ccc(Cl)cc3cc2C(=O)O)c1
InChIInChI=1S/C30H26Cl3N3O7/c1-42-20-4-6-23(32)16(12-20)9-10-36(27-22(28(37)38)14-18-11-19(31)3-8-25(18)34-27)30(41)35-26(29(39)40)15-17-13-21(43-2)5-7-24(17)33/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,35,41)(H,37,38)(H,39,40)
InChIKeyKYNPYHMNDNISNJ-UHFFFAOYSA-N
XLogP6.36
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45256164) is 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is COc1ccc(Cl)c(CCN(C(=O)NC(Cc2cc(OC)ccc2Cl)C(=O)O)c2nc3ccc(Cl)cc3cc2C(=O)O)c1.
What is the InChIKey of 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is KYNPYHMNDNISNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3N3O7/c1-42-20-4-6-23(32)16(12-20)9-10-36(27-22(28(37)38)14-18-11-19(31)3-8-25(18)34-27)30(41)35-26(29(39)40)15-17-13-21(43-2)5-7-24(17)33/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,35,41)(H,37,38)(H,39,40).
What are the key properties of 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 646.91 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]carbamoyl-[2-(2-chloro-5-methoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45256164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).