6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid

C25H22ClN5O3 — CID 118665228

IUPAC6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2ccc3nc(C(=O)O)c(Cl)cc3c2)c1
InChIInChI=1S/C25H22ClN5O3/c1-13-7-22(27)30-14(2)19(13)12-29-24(32)16-5-6-28-18(10-16)9-15-3-4-21-17(8-15)11-20(26)23(31-21)25(33)34/h3-8,10-11H,9,12H2,1-2H3,(H2,27,30)(H,29,32)(H,33,34)
InChIKeyGSVSUDLVSNSNNA-UHFFFAOYSA-N
MW475.94 g/mol
LogP4.10
Rot. Bonds6

About 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid

6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid (PubChem CID 118665228) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid
PubChem CID118665228
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Name6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2ccc3nc(C(=O)O)c(Cl)cc3c2)c1
InChIInChI=1S/C25H22ClN5O3/c1-13-7-22(27)30-14(2)19(13)12-29-24(32)16-5-6-28-18(10-16)9-15-3-4-21-17(8-15)11-20(26)23(31-21)25(33)34/h3-8,10-11H,9,12H2,1-2H3,(H2,27,30)(H,29,32)(H,33,34)
InChIKeyGSVSUDLVSNSNNA-UHFFFAOYSA-N
XLogP4.10
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid (CID 118665228) is 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid is Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2ccc3nc(C(=O)O)c(Cl)cc3c2)c1.
What is the InChIKey of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid?
The InChIKey is GSVSUDLVSNSNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-13-7-22(27)30-14(2)19(13)12-29-24(32)16-5-6-28-18(10-16)9-15-3-4-21-17(8-15)11-20(26)23(31-21)25(33)34/h3-8,10-11H,9,12H2,1-2H3,(H2,27,30)(H,29,32)(H,33,34).
What are the key properties of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid?
6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid has a molecular weight of 475.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-2-carboxylic acid is sourced from PubChem (CID 118665228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).