8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride

C35H53ClN4O4 — CID 162310195

IUPAC8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride
SMILESCC(C)N1C(=O)N(CC2CCCCO2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C35H52N4O4.ClH/c1-24(2)39-33(42)38(22-29-13-9-10-16-43-29)32(41)35(39)17-27-14-15-28(18-35)37(27)21-26-20-36(31(40)19-34(3,4)5)23-30(26)25-11-7-6-8-12-25;/h6-8,11-12,24,26-30H,9-10,13-23H2,1-5H3;1H/t26-,27?,28?,29?,30-,35?;/m1./s1
InChIKeyCJPIFKUUAFVQHZ-NRCJJSMHSA-N
MW629.29 g/mol
LogP5.69
Rot. Bonds7

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride (PubChem CID 162310195) has the molecular formula C35H53ClN4O4 and a molecular weight of 629.29 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride
PubChem CID162310195
Molecular FormulaC35H53ClN4O4
Molecular Weight629.29 g/mol
Exact Mass628.38
IUPAC Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride
SMILESCC(C)N1C(=O)N(CC2CCCCO2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C35H52N4O4.ClH/c1-24(2)39-33(42)38(22-29-13-9-10-16-43-29)32(41)35(39)17-27-14-15-28(18-35)37(27)21-26-20-36(31(40)19-34(3,4)5)23-30(26)25-11-7-6-8-12-25;/h6-8,11-12,24,26-30H,9-10,13-23H2,1-5H3;1H/t26-,27?,28?,29?,30-,35?;/m1./s1
InChIKeyCJPIFKUUAFVQHZ-NRCJJSMHSA-N
XLogP5.69
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride?
The IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride (CID 162310195) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride.
What is the SMILES notation for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride?
The canonical SMILES for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride is CC(C)N1C(=O)N(CC2CCCCO2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.Cl.
What is the InChIKey of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride?
The InChIKey is CJPIFKUUAFVQHZ-NRCJJSMHSA-N. The full InChI is InChI=1S/C35H52N4O4.ClH/c1-24(2)39-33(42)38(22-29-13-9-10-16-43-29)32(41)35(39)17-27-14-15-28(18-35)37(27)21-26-20-36(31(40)19-34(3,4)5)23-30(26)25-11-7-6-8-12-25;/h6-8,11-12,24,26-30H,9-10,13-23H2,1-5H3;1H/t26-,27?,28?,29?,30-,35?;/m1./s1.
What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride?
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride has a molecular weight of 629.29 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione;hydrochloride is sourced from PubChem (CID 162310195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).