(3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride

C30H37ClN6O2 — CID 167597595

About (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride

(3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride (PubChem CID 167597595) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride.

Molecular Properties

• Compound Name: (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride
• PubChem CID: 167597595
• Molecular Formula: C30H37ClN6O2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.27
• IUPAC Name: (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride
• SMILES: O=C(c1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)N1CC[NH2+]CC1.[Cl-]
• InChI: InChI=1S/C30H36N6O2.ClH/c37-29(34-15-12-31-13-16-34)24-3-1-5-28(17-24)35-14-2-4-25(21-35)30(38)36(27-10-11-27)20-22-6-8-23(9-7-22)26-18-32-33-19-26;/h1,3,5-9,17-19,25,27,31H,2,4,10-16,20-21H2,(H,32,33);1H/t25-;/m1./s1
• InChIKey: KALGSGDAZOMNBQ-VQIWEWKSSA-N
• XLogP: -0.49
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?

The IUPAC name of (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride (CID 167597595) is (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride.

What is the SMILES notation for (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?

The canonical SMILES for (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride is O=C(c1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)N1CC[NH2+]CC1.[Cl-].

What is the InChIKey of (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?

The InChIKey is KALGSGDAZOMNBQ-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H36N6O2.ClH/c37-29(34-15-12-31-13-16-34)24-3-1-5-28(17-24)35-14-2-4-25(21-35)30(38)36(27-10-11-27)20-22-6-8-23(9-7-22)26-18-32-33-19-26;/h1,3,5-9,17-19,25,27,31H,2,4,10-16,20-21H2,(H,32,33);1H/t25-;/m1./s1.

What are the key properties of (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?

(3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride has a molecular weight of 549.12 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-cyclopropyl-1-[3-(piperazin-4-ium-1-carbonyl)phenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride is sourced from PubChem (CID 167597595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).