3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

C33H39N5O — CID 10229847

About 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 10229847) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 10229847
• Molecular Formula: C33H39N5O
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.32
• IUPAC Name: 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
• SMILES: CC(C)c1ccc(-c2c(C(=O)Nc3ccc(N4CCN(Cc5ccc[nH]5)CC4)nc3)cccc2C(C)C)cc1
• InChI: InChI=1S/C33H39N5O/c1-23(2)25-10-12-26(13-11-25)32-29(24(3)4)8-5-9-30(32)33(39)36-27-14-15-31(35-21-27)38-19-17-37(18-20-38)22-28-7-6-16-34-28/h5-16,21,23-24,34H,17-20,22H2,1-4H3,(H,36,39)
• InChIKey: HLZUHBMNTBFPPG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 10229847) is 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is CC(C)c1ccc(-c2c(C(=O)Nc3ccc(N4CCN(Cc5ccc[nH]5)CC4)nc3)cccc2C(C)C)cc1.

What is the InChIKey of 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?

The InChIKey is HLZUHBMNTBFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O/c1-23(2)25-10-12-26(13-11-25)32-29(24(3)4)8-5-9-30(32)33(39)36-27-14-15-31(35-21-27)38-19-17-37(18-20-38)22-28-7-6-16-34-28/h5-16,21,23-24,34H,17-20,22H2,1-4H3,(H,36,39).

What are the key properties of 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?

3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 521.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-propan-2-yl-2-(4-propan-2-ylphenyl)-N-[6-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 10229847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).