N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C26H38N4O3 — CID 137058806

IUPACN-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCOCCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H38N4O3/c1-33-18-8-17-30(19-20-9-7-16-29-15-5-4-12-23(20)29)25(31)14-6-13-24-27-22-11-3-2-10-21(22)26(32)28-24/h2-3,10-11,20,23H,4-9,12-19H2,1H3,(H,27,28,32)/t20-,23-/m1/s1
InChIKeyDBCIGBARQCZUPZ-NFBKMPQASA-N
MW454.62 g/mol
LogP3.38
Rot. Bonds10

About N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137058806) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137058806
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC NameN-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCOCCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H38N4O3/c1-33-18-8-17-30(19-20-9-7-16-29-15-5-4-12-23(20)29)25(31)14-6-13-24-27-22-11-3-2-10-21(22)26(32)28-24/h2-3,10-11,20,23H,4-9,12-19H2,1H3,(H,27,28,32)/t20-,23-/m1/s1
InChIKeyDBCIGBARQCZUPZ-NFBKMPQASA-N
XLogP3.38
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137169804
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methoxypropyl)acetamide
CID 122169767
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418775
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 122169820
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-(1-methylindol-3-yl)propanamide
CID 122169942
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)propanamide
CID 163092493
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide
CID 163070272
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 125430263
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methoxypropyl)pentanamide
CID 122169751
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide
CID 163092423

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137058806) is N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide is COCCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is DBCIGBARQCZUPZ-NFBKMPQASA-N. The full InChI is InChI=1S/C26H38N4O3/c1-33-18-8-17-30(19-20-9-7-16-29-15-5-4-12-23(20)29)25(31)14-6-13-24-27-22-11-3-2-10-21(22)26(32)28-24/h2-3,10-11,20,23H,4-9,12-19H2,1H3,(H,27,28,32)/t20-,23-/m1/s1.
What are the key properties of N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 454.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137058806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).