2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide

C26H36N4O2 — CID 92638645

About 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide

2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide (PubChem CID 92638645) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide
• PubChem CID: 92638645
• Molecular Formula: C26H36N4O2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.28
• IUPAC Name: 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide
• SMILES: CC1CCN(CCC(=O)N2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)C2)CC1
• InChI: InChI=1S/C26H36N4O2/c1-18(2)27-26(32)22-16-24(28-23-7-5-4-6-21(22)23)20-10-15-30(17-20)25(31)11-14-29-12-8-19(3)9-13-29/h4-7,16,18-20H,8-15,17H2,1-3H3,(H,27,32)/t20-/m0/s1
• InChIKey: ATGODDOXYQPAKB-FQEVSTJZSA-N
• XLogP: 3.81
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide?

The IUPAC name of 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide (CID 92638645) is 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide.

What is the SMILES notation for 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide?

The canonical SMILES for 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide is CC1CCN(CCC(=O)N2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)C2)CC1.

What is the InChIKey of 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide?

The InChIKey is ATGODDOXYQPAKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-18(2)27-26(32)22-16-24(28-23-7-5-4-6-21(22)23)20-10-15-30(17-20)25(31)11-14-29-12-8-19(3)9-13-29/h4-7,16,18-20H,8-15,17H2,1-3H3,(H,27,32)/t20-/m0/s1.

What are the key properties of 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide?

2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 92638645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).