6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide

C25H38N6O2 — CID 143404324

IUPAC6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide
SMILESCCCC(C)NC(=O)c1ccc(N2CCN(CC(=O)N3CCN([C@@H]4C=CC4)CC3)CC2)nc1
InChIInChI=1S/C25H38N6O2/c1-3-5-20(2)27-25(33)21-8-9-23(26-18-21)30-12-10-28(11-13-30)19-24(32)31-16-14-29(15-17-31)22-6-4-7-22/h4,6,8-9,18,20,22H,3,5,7,10-17,19H2,1-2H3,(H,27,33)/t20?,22-/m1/s1
InChIKeySZVOOYCSFIWRFV-LWMIZPGFSA-N
MW454.62 g/mol
LogP1.59
Rot. Bonds8

About 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide

6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide (PubChem CID 143404324) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide
PubChem CID143404324
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide
SMILESCCCC(C)NC(=O)c1ccc(N2CCN(CC(=O)N3CCN([C@@H]4C=CC4)CC3)CC2)nc1
InChIInChI=1S/C25H38N6O2/c1-3-5-20(2)27-25(33)21-8-9-23(26-18-21)30-12-10-28(11-13-30)19-24(32)31-16-14-29(15-17-31)22-6-4-7-22/h4,6,8-9,18,20,22H,3,5,7,10-17,19H2,1-2H3,(H,27,33)/t20?,22-/m1/s1
InChIKeySZVOOYCSFIWRFV-LWMIZPGFSA-N
XLogP1.59
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide with MolForge

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Related Compounds

6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide
CID 68738298
N-pentan-2-yl-6-[4-(2-phenylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68739288
N-pentan-2-yl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68737088
N-propan-2-yl-6-(4-propylpiperazin-1-yl)pyridine-3-carboxamide
CID 168923141
6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)-N-pentan-2-ylpyridine-3-carboxamide
CID 59818775
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 58826231
N-[(2R)-5-(diethylamino)pentan-2-yl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 94813287
6-(4-ethylpiperazin-1-yl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 45240519
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-(2-methylpiperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 57442793
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770
N-(6-methylheptan-2-yl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 46515997
N-propan-2-yl-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 901299

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide (CID 143404324) is 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide is CCCC(C)NC(=O)c1ccc(N2CCN(CC(=O)N3CCN([C@@H]4C=CC4)CC3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide?
The InChIKey is SZVOOYCSFIWRFV-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-3-5-20(2)27-25(33)21-8-9-23(26-18-21)30-12-10-28(11-13-30)19-24(32)31-16-14-29(15-17-31)22-6-4-7-22/h4,6,8-9,18,20,22H,3,5,7,10-17,19H2,1-2H3,(H,27,33)/t20?,22-/m1/s1.
What are the key properties of 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide?
6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-[(1S)-cyclobut-2-en-1-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-pentan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 143404324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).