N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide

C29H40N6O4 — CID 142637091

About N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide

N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide (PubChem CID 142637091) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide
• PubChem CID: 142637091
• Molecular Formula: C29H40N6O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N(C)CCO)CC3)cc2)CC1
• InChI: InChI=1S/C29H40N6O4/c1-21(2)31-25-5-4-12-30-26(25)33-15-17-35(18-16-33)29(39)23-8-6-22(7-9-23)28(38)34-13-10-24(11-14-34)27(37)32(3)19-20-36/h4-9,12,21,24,31,36H,10-11,13-20H2,1-3H3
• InChIKey: SRIVECFVPRVPKX-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide (CID 142637091) is N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide is CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N(C)CCO)CC3)cc2)CC1.

What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

The InChIKey is SRIVECFVPRVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-21(2)31-25-5-4-12-30-26(25)33-15-17-35(18-16-33)29(39)23-8-6-22(7-9-23)28(38)34-13-10-24(11-14-34)27(37)32(3)19-20-36/h4-9,12,21,24,31,36H,10-11,13-20H2,1-3H3.

What are the key properties of N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-N-methyl-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 142637091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).