N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide

C21H28N4O2 — CID 100906249

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESO=C(CCn1cnc2ccccc2c1=O)NC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C21H28N4O2/c26-20(22-14-16-6-5-12-24-11-4-3-9-19(16)24)10-13-25-15-23-18-8-2-1-7-17(18)21(25)27/h1-2,7-8,15-16,19H,3-6,9-14H2,(H,22,26)/t16-,19-/m0/s1
InChIKeyBROSYYDBLSXQBO-LPHOPBHVSA-N
MW368.48 g/mol
LogP2.17
Rot. Bonds5

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 100906249) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID100906249
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESO=C(CCn1cnc2ccccc2c1=O)NC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C21H28N4O2/c26-20(22-14-16-6-5-12-24-11-4-3-9-19(16)24)10-13-25-15-23-18-8-2-1-7-17(18)21(25)27/h1-2,7-8,15-16,19H,3-6,9-14H2,(H,22,26)/t16-,19-/m0/s1
InChIKeyBROSYYDBLSXQBO-LPHOPBHVSA-N
XLogP2.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide 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-3-(4-oxoquinazolin-3-yl)propanamide
CID 129490734
3-amino-N-[[1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579742
3-(4-oxoquinazolin-3-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119462556
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 162888966
3-(4-oxoquinazolin-3-yl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 99874645
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 42958854
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 132936276
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide
CID 124860372
N-but-3-ynyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 90537872
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
3-(4-oxoquinazolin-3-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 36758177
3-(4-oxoquinazolin-3-yl)-N-[(3-piperidin-1-ylphenyl)methyl]propanamide
CID 46977564

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 100906249) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide is O=C(CCn1cnc2ccccc2c1=O)NC[C@@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is BROSYYDBLSXQBO-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-20(22-14-16-6-5-12-24-11-4-3-9-19(16)24)10-13-25-15-23-18-8-2-1-7-17(18)21(25)27/h1-2,7-8,15-16,19H,3-6,9-14H2,(H,22,26)/t16-,19-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 368.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 100906249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).