2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C23H21N5O2 — CID 66684427

IUPAC2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(C(N)C3CCC3)c2C(=O)O)cn1
InChIInChI=1S/C23H21N5O2/c24-9-15-6-4-14(11-26-15)18-8-17-13(10-27-18)5-7-16-19(23(29)30)22(28-21(16)17)20(25)12-2-1-3-12/h4,6,8,10-12,20,28H,1-3,5,7,25H2,(H,29,30)
InChIKeyKARYCLVEWPQGBZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.61
Rot. Bonds4

About 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66684427) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66684427
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(C(N)C3CCC3)c2C(=O)O)cn1
InChIInChI=1S/C23H21N5O2/c24-9-15-6-4-14(11-26-15)18-8-17-13(10-27-18)5-7-16-19(23(29)30)22(28-21(16)17)20(25)12-2-1-3-12/h4,6,8,10-12,20,28H,1-3,5,7,25H2,(H,29,30)
InChIKeyKARYCLVEWPQGBZ-UHFFFAOYSA-N
XLogP3.61
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66684427) is 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is N#Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(C(N)C3CCC3)c2C(=O)O)cn1.
What is the InChIKey of 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is KARYCLVEWPQGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-9-15-6-4-14(11-26-15)18-8-17-13(10-27-18)5-7-16-19(23(29)30)22(28-21(16)17)20(25)12-2-1-3-12/h4,6,8,10-12,20,28H,1-3,5,7,25H2,(H,29,30).
What are the key properties of 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66684427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).