N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide

C27H34N4O2 — CID 110206587

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2NC1c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-29(18-21-12-9-17-30-16-8-7-15-24(21)30)25(32)19-31-26(20-10-3-2-4-11-20)28-23-14-6-5-13-22(23)27(31)33/h2-6,10-11,13-14,21,24,26,28H,7-9,12,15-19H2,1H3/t21-,24+,26?/m0/s1
InChIKeyRDWFCTPDCNFCGV-ZVZHDGNBSA-N
MW446.60 g/mol
LogP3.98
Rot. Bonds5

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide (PubChem CID 110206587) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide
PubChem CID110206587
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2NC1c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-29(18-21-12-9-17-30-16-8-7-15-24(21)30)25(32)19-31-26(20-10-3-2-4-11-20)28-23-14-6-5-13-22(23)27(31)33/h2-6,10-11,13-14,21,24,26,28H,7-9,12,15-19H2,1H3/t21-,24+,26?/m0/s1
InChIKeyRDWFCTPDCNFCGV-ZVZHDGNBSA-N
XLogP3.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide with MolForge

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Related Compounds

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 129490807
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 162888966
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-methylacetamide
CID 126418710
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137137330
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 124939225
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 129490756
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide
CID 124877668
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide
CID 124877672
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide
CID 162867487
methyl 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetate
CID 784677
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide
CID 126417715
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 129490734

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]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide (CID 110206587) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide is CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2NC1c1ccccc1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide?
The InChIKey is RDWFCTPDCNFCGV-ZVZHDGNBSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-29(18-21-12-9-17-30-16-8-7-15-24(21)30)25(32)19-31-26(20-10-3-2-4-11-20)28-23-14-6-5-13-22(23)27(31)33/h2-6,10-11,13-14,21,24,26,28H,7-9,12,15-19H2,1H3/t21-,24+,26?/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]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide has a molecular weight of 446.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide is sourced from PubChem (CID 110206587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).