3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H46N4O3 — CID 68625945

About 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 68625945) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 68625945
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC(C)N1C(=O)N(CC2CC2)C(=O)C12CCN(C(C(=O)CC(C)(C)C)[C@@H]1CNC[C@@H]1c1ccccc1)CC2
• InChI: InChI=1S/C31H46N4O3/c1-21(2)35-29(38)34(20-22-11-12-22)28(37)31(35)13-15-33(16-14-31)27(26(36)17-30(3,4)5)25-19-32-18-24(25)23-9-7-6-8-10-23/h6-10,21-22,24-25,27,32H,11-20H2,1-5H3/t24-,25-,27?/m1/s1
• InChIKey: QQDCDOZBHBYBSH-ATPQGXJXSA-N
• XLogP: 4.28
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 68625945) is 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)N(CC2CC2)C(=O)C12CCN(C(C(=O)CC(C)(C)C)[C@@H]1CNC[C@@H]1c1ccccc1)CC2.

What is the InChIKey of 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is QQDCDOZBHBYBSH-ATPQGXJXSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-21(2)35-29(38)34(20-22-11-12-22)28(37)31(35)13-15-33(16-14-31)27(26(36)17-30(3,4)5)25-19-32-18-24(25)23-9-7-6-8-10-23/h6-10,21-22,24-25,27,32H,11-20H2,1-5H3/t24-,25-,27?/m1/s1.

What are the key properties of 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 522.73 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 68625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).