1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione

C30H38N6O3 — CID 170286165

About 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione

1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 170286165) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
• PubChem CID: 170286165
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(C)ccc1CN1C(=O)CCN(c2cnn3ccc(CN4CCN(C5CCC5)[C@@H](C)C4)cc23)C1=O
• InChI: InChI=1S/C30H38N6O3/c1-21-7-8-24(28(15-21)39-3)20-35-29(37)10-11-34(30(35)38)27-17-31-36-12-9-23(16-26(27)36)19-32-13-14-33(22(2)18-32)25-5-4-6-25/h7-9,12,15-17,22,25H,4-6,10-11,13-14,18-20H2,1-3H3/t22-/m0/s1
• InChIKey: PEPVFYMALXZRNE-QFIPXVFZSA-N
• XLogP: 4.07
• TPSA: 73.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione (CID 170286165) is 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione is COc1cc(C)ccc1CN1C(=O)CCN(c2cnn3ccc(CN4CCN(C5CCC5)[C@@H](C)C4)cc23)C1=O.

What is the InChIKey of 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione?

The InChIKey is PEPVFYMALXZRNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-21-7-8-24(28(15-21)39-3)20-35-29(37)10-11-34(30(35)38)27-17-31-36-12-9-23(16-26(27)36)19-32-13-14-33(22(2)18-32)25-5-4-6-25/h7-9,12,15-17,22,25H,4-6,10-11,13-14,18-20H2,1-3H3/t22-/m0/s1.

What are the key properties of 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione?

1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 530.67 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170286165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).