(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C19H30N4O — CID 129336602

About (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129336602) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
• PubChem CID: 129336602
• Molecular Formula: C19H30N4O
• Molecular Weight: 330.48 g/mol
• Exact Mass: 330.24
• IUPAC Name: (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
• SMILES: CC1=CCC[C@H](C)[C@@H]1CNC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1
• InChI: InChI=1S/C19H30N4O/c1-13-6-5-7-14(2)17(13)11-20-9-15-8-18(24)23(4)19(15)16-10-21-22(3)12-16/h6,10,12,14-15,17,19-20H,5,7-9,11H2,1-4H3/t14-,15-,17+,19+/m0/s1
• InChIKey: QVSNSFWCVWFBBN-MFWIUYSUSA-N
• XLogP: 2.52
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.48
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

The IUPAC name of (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) is (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

What is the SMILES notation for (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

The canonical SMILES for (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CC1=CCC[C@H](C)[C@@H]1CNC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1.

What is the InChIKey of (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

The InChIKey is QVSNSFWCVWFBBN-MFWIUYSUSA-N. The full InChI is InChI=1S/C19H30N4O/c1-13-6-5-7-14(2)17(13)11-20-9-15-8-18(24)23(4)19(15)16-10-21-22(3)12-16/h6,10,12,14-15,17,19-20H,5,7-9,11H2,1-4H3/t14-,15-,17+,19+/m0/s1.

What are the key properties of (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 330.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129336602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).