N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide

C25H36N4O4 — CID 126418103

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C25H36N4O4/c1-33-16-8-15-28(18-19-9-7-14-27-13-6-5-12-22(19)27)23(30)17-21-24(31)29(25(32)26-21)20-10-3-2-4-11-20/h2-4,10-11,19,21-22H,5-9,12-18H2,1H3,(H,26,32)/t19-,21+,22+/m0/s1
InChIKeyJVMIZIRLFHGXRM-KSEOMHKRSA-N
MW456.59 g/mol
LogP2.63
Rot. Bonds9

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126418103) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
PubChem CID126418103
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C25H36N4O4/c1-33-16-8-15-28(18-19-9-7-14-27-13-6-5-12-22(19)27)23(30)17-21-24(31)29(25(32)26-21)20-10-3-2-4-11-20/h2-4,10-11,19,21-22H,5-9,12-18H2,1H3,(H,26,32)/t19-,21+,22+/m0/s1
InChIKeyJVMIZIRLFHGXRM-KSEOMHKRSA-N
XLogP2.63
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide (CID 126418103) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is JVMIZIRLFHGXRM-KSEOMHKRSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-33-16-8-15-28(18-19-9-7-14-27-13-6-5-12-22(19)27)23(30)17-21-24(31)29(25(32)26-21)20-10-3-2-4-11-20/h2-4,10-11,19,21-22H,5-9,12-18H2,1H3,(H,26,32)/t19-,21+,22+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 456.59 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126418103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).