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

C29H42N4O3 — CID 11720701

IUPAC1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(CC2CC2)C2(CCN(C[C@H]3CN(C(=O)CC(C)(C)C)C[C@@H]3c3ccccc3)CC2)C1=O
InChIInChI=1S/C29H42N4O3/c1-28(2,3)16-25(34)32-19-23(24(20-32)22-8-6-5-7-9-22)18-31-14-12-29(13-15-31)26(35)30(4)27(36)33(29)17-21-10-11-21/h5-9,21,23-24H,10-20H2,1-4H3/t23-,24+/m0/s1
InChIKeyIKARTNNRWUWBCV-BJKOFHAPSA-N
MW494.68 g/mol
LogP3.80
Rot. Bonds6

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

1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 11720701) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID11720701
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(CC2CC2)C2(CCN(C[C@H]3CN(C(=O)CC(C)(C)C)C[C@@H]3c3ccccc3)CC2)C1=O
InChIInChI=1S/C29H42N4O3/c1-28(2,3)16-25(34)32-19-23(24(20-32)22-8-6-5-7-9-22)18-31-14-12-29(13-15-31)26(35)30(4)27(36)33(29)17-21-10-11-21/h5-9,21,23-24H,10-20H2,1-4H3/t23-,24+/m0/s1
InChIKeyIKARTNNRWUWBCV-BJKOFHAPSA-N
XLogP3.80
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 11686174
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
CID 11699732
2-[(4-chlorophenyl)methyl]-8-[[(3S)-1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58981984
methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate
CID 42863641
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369627
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride
CID 162332730
3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 92991594
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 67369537
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
CID 11721193
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 67369536

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 11720701) is 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(CC2CC2)C2(CCN(C[C@H]3CN(C(=O)CC(C)(C)C)C[C@@H]3c3ccccc3)CC2)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IKARTNNRWUWBCV-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-28(2,3)16-25(34)32-19-23(24(20-32)22-8-6-5-7-9-22)18-31-14-12-29(13-15-31)26(35)30(4)27(36)33(29)17-21-10-11-21/h5-9,21,23-24H,10-20H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 494.68 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11720701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).