N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide

C30H43N5O3 — CID 176579586

IUPACN-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
SMILESCC(C)C(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3cnn(C)c3)C2)c1)C1CCCCC1
InChIInChI=1S/C30H43N5O3/c1-21(2)29(37)28(23-9-5-4-6-10-23)33-30(38)25-12-7-11-24(15-25)26-13-8-14-35(20-26)27(36)18-31-16-22-17-32-34(3)19-22/h7,11-12,15,17,19,21,23,26,28,31H,4-6,8-10,13-14,16,18,20H2,1-3H3,(H,33,38)
InChIKeyVJTDJTHPPKBEHL-UHFFFAOYSA-N
MW521.71 g/mol
LogP3.82
Rot. Bonds10

About N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide

N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176579586) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
PubChem CID176579586
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC NameN-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
SMILESCC(C)C(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3cnn(C)c3)C2)c1)C1CCCCC1
InChIInChI=1S/C30H43N5O3/c1-21(2)29(37)28(23-9-5-4-6-10-23)33-30(38)25-12-7-11-24(15-25)26-13-8-14-35(20-26)27(36)18-31-16-22-17-32-34(3)19-22/h7,11-12,15,17,19,21,23,26,28,31H,4-6,8-10,13-14,16,18,20H2,1-3H3,(H,33,38)
InChIKeyVJTDJTHPPKBEHL-UHFFFAOYSA-N
XLogP3.82
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176578829
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(cyclopropylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176578042
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577899
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzamide
CID 176576847
3-[1-(cyclobutanecarbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide
CID 176579413
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]benzamide
CID 176581350
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577745
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
CID 176576947
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]benzamide
CID 176578686
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide
CID 176582528
3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide
CID 176579562
N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176580206

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide?
The IUPAC name of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176579586) is N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide.
What is the SMILES notation for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide?
The canonical SMILES for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide is CC(C)C(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3cnn(C)c3)C2)c1)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide?
The InChIKey is VJTDJTHPPKBEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-21(2)29(37)28(23-9-5-4-6-10-23)33-30(38)25-12-7-11-24(15-25)26-13-8-14-35(20-26)27(36)18-31-16-22-17-32-34(3)19-22/h7,11-12,15,17,19,21,23,26,28,31H,4-6,8-10,13-14,16,18,20H2,1-3H3,(H,33,38).
What are the key properties of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide?
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 521.71 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176579586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).