6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one

C33H30N4O3 — CID 130249444

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one
SMILESC=CC(=O)N1CCC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3ccn4cncc4c3)c2CO)C1
InChIInChI=1S/C33H30N4O3/c1-2-32(39)35-12-11-24(18-35)31-16-25-14-22(21-6-7-21)8-9-28(25)33(40)37(31)30-5-3-4-27(29(30)19-38)23-10-13-36-20-34-17-26(36)15-23/h2-5,8-10,13-17,20-21,24,38H,1,6-7,11-12,18-19H2
InChIKeySSSPQHSWSVUELO-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.18
Rot. Bonds6

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one (PubChem CID 130249444) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one
PubChem CID130249444
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one
SMILESC=CC(=O)N1CCC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3ccn4cncc4c3)c2CO)C1
InChIInChI=1S/C33H30N4O3/c1-2-32(39)35-12-11-24(18-35)31-16-25-14-22(21-6-7-21)8-9-28(25)33(40)37(31)30-5-3-4-27(29(30)19-38)23-10-13-36-20-34-17-26(36)15-23/h2-5,8-10,13-17,20-21,24,38H,1,6-7,11-12,18-19H2
InChIKeySSSPQHSWSVUELO-UHFFFAOYSA-N
XLogP5.18
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one (CID 130249444) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one is C=CC(=O)N1CCC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3ccn4cncc4c3)c2CO)C1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?
The InChIKey is SSSPQHSWSVUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-2-32(39)35-12-11-24(18-35)31-16-25-14-22(21-6-7-21)8-9-28(25)33(40)37(31)30-5-3-4-27(29(30)19-38)23-10-13-36-20-34-17-26(36)15-23/h2-5,8-10,13-17,20-21,24,38H,1,6-7,11-12,18-19H2.
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one has a molecular weight of 530.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-imidazo[1,5-a]pyridin-7-ylphenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one is sourced from PubChem (CID 130249444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).