8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H40N4O3 — CID 11504337

IUPAC8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(C)C(=O)C12CCN(C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1)CC2
InChIInChI=1S/C27H40N4O3/c1-6-31-25(34)28(5)24(33)27(31)12-14-29(15-13-27)17-21-18-30(23(32)16-26(2,3)4)19-22(21)20-10-8-7-9-11-20/h7-11,21-22H,6,12-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyHDBYIBWFSGGFDO-FCHUYYIVSA-N
MW468.64 g/mol
LogP3.41
Rot. Bonds5

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 11504337) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID11504337
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(C)C(=O)C12CCN(C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1)CC2
InChIInChI=1S/C27H40N4O3/c1-6-31-25(34)28(5)24(33)27(31)12-14-29(15-13-27)17-21-18-30(23(32)16-26(2,3)4)19-22(21)20-10-8-7-9-11-20/h7-11,21-22H,6,12-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyHDBYIBWFSGGFDO-FCHUYYIVSA-N
XLogP3.41
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 11504337) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(C)C(=O)C12CCN(C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1)CC2.
What is the InChIKey of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is HDBYIBWFSGGFDO-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-6-31-25(34)28(5)24(33)27(31)12-14-29(15-13-27)17-21-18-30(23(32)16-26(2,3)4)19-22(21)20-10-8-7-9-11-20/h7-11,21-22H,6,12-19H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 468.64 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11504337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).