8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one

C32H37N5O2 — CID 170161970

About 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one

8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 170161970) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
• PubChem CID: 170161970
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
• SMILES: CC1CCCN(Cc2cc(C3CC3)c3occ(-c4cncc(C5(c6nncn6C)CC(C)C5)c4)c(=O)c3c2)C1
• InChI: InChI=1S/C32H37N5O2/c1-20-5-4-8-37(16-20)17-22-9-26(23-6-7-23)30-27(10-22)29(38)28(18-39-30)24-11-25(15-33-14-24)32(12-21(2)13-32)31-35-34-19-36(31)3/h9-11,14-15,18-21,23H,4-8,12-13,16-17H2,1-3H3
• InChIKey: AAURUABIBZYJDT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 77.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?

The IUPAC name of 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one (CID 170161970) is 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one.

What is the SMILES notation for 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?

The canonical SMILES for 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one is CC1CCCN(Cc2cc(C3CC3)c3occ(-c4cncc(C5(c6nncn6C)CC(C)C5)c4)c(=O)c3c2)C1.

What is the InChIKey of 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?

The InChIKey is AAURUABIBZYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-20-5-4-8-37(16-20)17-22-9-26(23-6-7-23)30-27(10-22)29(38)28(18-39-30)24-11-25(15-33-14-24)32(12-21(2)13-32)31-35-34-19-36(31)3/h9-11,14-15,18-21,23H,4-8,12-13,16-17H2,1-3H3.

What are the key properties of 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?

8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 523.68 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 170161970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).