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

C23H24N4O2 — CID 66683520

IUPAC2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCc1cncc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CCC3)c2C(=O)O)c1
InChIInChI=1S/C23H24N4O2/c1-13-7-15(11-25-10-13)18-8-17-14(12-26-18)3-4-16-20(22(28)29)19(27-21(16)17)9-23(24)5-2-6-23/h7-8,10-12,27H,2-6,9,24H2,1H3,(H,28,29)
InChIKeyNPXHLPHSUZHLOB-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.67
Rot. Bonds4

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

2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66683520) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66683520
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCc1cncc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CCC3)c2C(=O)O)c1
InChIInChI=1S/C23H24N4O2/c1-13-7-15(11-25-10-13)18-8-17-14(12-26-18)3-4-16-20(22(28)29)19(27-21(16)17)9-23(24)5-2-6-23/h7-8,10-12,27H,2-6,9,24H2,1H3,(H,28,29)
InChIKeyNPXHLPHSUZHLOB-UHFFFAOYSA-N
XLogP3.67
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66683520) is 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is Cc1cncc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CCC3)c2C(=O)O)c1.
What is the InChIKey of 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is NPXHLPHSUZHLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-13-7-15(11-25-10-13)18-8-17-14(12-26-18)3-4-16-20(22(28)29)19(27-21(16)17)9-23(24)5-2-6-23/h7-8,10-12,27H,2-6,9,24H2,1H3,(H,28,29).
What are the key properties of 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66683520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).