(3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide

C28H34N6O2 — CID 26363333

About (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide

(3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 26363333) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
• PubChem CID: 26363333
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
• SMILES: CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1
• InChI: InChI=1S/C28H34N6O2/c1-4-32(5-2)26(35)22-13-9-15-33(18-22)27(36)24-17-30-34(19(24)3)28-29-16-21-12-8-11-20-10-6-7-14-23(20)25(21)31-28/h6-7,10,14,16-17,22H,4-5,8-9,11-13,15,18H2,1-3H3/t22-/m0/s1
• InChIKey: OAYHRYNJKXMPFC-QFIPXVFZSA-N
• XLogP: 3.85
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?

The IUPAC name of (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide (CID 26363333) is (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1.

What is the InChIKey of (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?

The InChIKey is OAYHRYNJKXMPFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-4-32(5-2)26(35)22-13-9-15-33(18-22)27(36)24-17-30-34(19(24)3)28-29-16-21-12-8-11-20-10-6-7-14-23(20)25(21)31-28/h6-7,10,14,16-17,22H,4-5,8-9,11-13,15,18H2,1-3H3/t22-/m0/s1.

What are the key properties of (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?

(3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 26363333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).