(4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C23H32N4O — CID 128996070

IUPAC(4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC1CC(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)CC(c2ccccc2)C1
InChIInChI=1S/C23H32N4O/c1-16-9-18(17-7-5-4-6-8-17)11-21(10-16)24-13-19-12-22(28)27(3)23(19)20-14-25-26(2)15-20/h4-8,14-16,18-19,21,23-24H,9-13H2,1-3H3/t16?,18?,19-,21?,23+/m0/s1
InChIKeyHZABDHOQUGOINU-BTOALMGZSA-N
MW380.54 g/mol
LogP3.50
Rot. Bonds5

About (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128996070) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128996070
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC1CC(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)CC(c2ccccc2)C1
InChIInChI=1S/C23H32N4O/c1-16-9-18(17-7-5-4-6-8-17)11-21(10-16)24-13-19-12-22(28)27(3)23(19)20-14-25-26(2)15-20/h4-8,14-16,18-19,21,23-24H,9-13H2,1-3H3/t16?,18?,19-,21?,23+/m0/s1
InChIKeyHZABDHOQUGOINU-BTOALMGZSA-N
XLogP3.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005138
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336064
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(8-methylquinazolin-4-yl)amino]methyl]pyrrolidin-2-one
CID 129003809
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175
(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336602
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128991014
(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
CID 120727833

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 128996070) is (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CC1CC(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)CC(c2ccccc2)C1.
What is the InChIKey of (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is HZABDHOQUGOINU-BTOALMGZSA-N. The full InChI is InChI=1S/C23H32N4O/c1-16-9-18(17-7-5-4-6-8-17)11-21(10-16)24-13-19-12-22(28)27(3)23(19)20-14-25-26(2)15-20/h4-8,14-16,18-19,21,23-24H,9-13H2,1-3H3/t16?,18?,19-,21?,23+/m0/s1.
What are the key properties of (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 380.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128996070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).