6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid

C28H23N5O3 — CID 118665222

IUPAC6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid
SMILESCc1cc2cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc(C(=O)O)c2cn1
InChIInChI=1S/C28H23N5O3/c1-16-8-21-10-18(12-24(28(35)36)25(21)15-32-16)11-22-13-20(5-6-30-22)27(34)33-14-17-2-3-23-19(9-17)4-7-31-26(23)29/h2-10,12-13,15H,11,14H2,1H3,(H2,29,31)(H,33,34)(H,35,36)
InChIKeyDGYIVJWJOOTDHH-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.29
Rot. Bonds6

About 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid

6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid (PubChem CID 118665222) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid
PubChem CID118665222
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid
SMILESCc1cc2cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc(C(=O)O)c2cn1
InChIInChI=1S/C28H23N5O3/c1-16-8-21-10-18(12-24(28(35)36)25(21)15-32-16)11-22-13-20(5-6-30-22)27(34)33-14-17-2-3-23-19(9-17)4-7-31-26(23)29/h2-10,12-13,15H,11,14H2,1H3,(H2,29,31)(H,33,34)(H,35,36)
InChIKeyDGYIVJWJOOTDHH-UHFFFAOYSA-N
XLogP4.29
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid with MolForge

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Related Compounds

CID 124219480
CID 124219480
CID 50942245
CID 50942245
CID 50942338
CID 50942338
CID 50942339
CID 50942339
CID 50942340
CID 50942340
CID 50942342
CID 50942342
CID 50942345
CID 50942345
CID 50942347
CID 50942347
CID 50942437
CID 50942437
CID 50942443
CID 50942443
CID 50942529
CID 50942529
CID 50942531
CID 50942531

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid?
The IUPAC name of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid (CID 118665222) is 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid.
What is the SMILES notation for 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid?
The canonical SMILES for 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid is Cc1cc2cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc(C(=O)O)c2cn1.
What is the InChIKey of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid?
The InChIKey is DGYIVJWJOOTDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c1-16-8-21-10-18(12-24(28(35)36)25(21)15-32-16)11-22-13-20(5-6-30-22)27(34)33-14-17-2-3-23-19(9-17)4-7-31-26(23)29/h2-10,12-13,15H,11,14H2,1H3,(H2,29,31)(H,33,34)(H,35,36).
What are the key properties of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid?
6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylisoquinoline-8-carboxylic acid is sourced from PubChem (CID 118665222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).