N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide

C28H37N5O2 — CID 38028961

IUPACN-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide
SMILESCC1=C[C@@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C28H37N5O2/c1-20(2)24-17-22(21(3)16-23(24)19-31-28(35)25-8-4-6-10-29-25)18-27(34)33-14-12-32(13-15-33)26-9-5-7-11-30-26/h4-11,16,20,22-24H,12-15,17-19H2,1-3H3,(H,31,35)/t22-,23-,24-/m0/s1
InChIKeyUVAPVEUTSADYMU-HJOGWXRNSA-N
MW475.64 g/mol
LogP3.80
Rot. Bonds7

About N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide

N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 38028961) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide
PubChem CID38028961
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide
SMILESCC1=C[C@@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C28H37N5O2/c1-20(2)24-17-22(21(3)16-23(24)19-31-28(35)25-8-4-6-10-29-25)18-27(34)33-14-12-32(13-15-33)26-9-5-7-11-30-26/h4-11,16,20,22-24H,12-15,17-19H2,1-3H3,(H,31,35)/t22-,23-,24-/m0/s1
InChIKeyUVAPVEUTSADYMU-HJOGWXRNSA-N
XLogP3.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
CID 75131587
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38030209
4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38028361
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 47411908
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-chloro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974806
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
2,2-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 78804240

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide (CID 38028961) is N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide is CC1=C[C@@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is UVAPVEUTSADYMU-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-20(2)24-17-22(21(3)16-23(24)19-31-28(35)25-8-4-6-10-29-25)18-27(34)33-14-12-32(13-15-33)26-9-5-7-11-30-26/h4-11,16,20,22-24H,12-15,17-19H2,1-3H3,(H,31,35)/t22-,23-,24-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide?
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 38028961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).