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

C25H36N4O3 — CID 137169804

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H36N4O3/c1-32-17-7-16-29(18-19-8-6-15-28-14-5-4-11-22(19)28)24(30)13-12-23-26-21-10-3-2-9-20(21)25(31)27-23/h2-3,9-10,19,22H,4-8,11-18H2,1H3,(H,26,27,31)
InChIKeySAHUXLQJUMGPKJ-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.99
Rot. Bonds9

About 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

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 (PubChem CID 137169804) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID137169804
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H36N4O3/c1-32-17-7-16-29(18-19-8-6-15-28-14-5-4-11-22(19)28)24(30)13-12-23-26-21-10-3-2-9-20(21)25(31)27-23/h2-3,9-10,19,22H,4-8,11-18H2,1H3,(H,26,27,31)
InChIKeySAHUXLQJUMGPKJ-UHFFFAOYSA-N
XLogP2.99
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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]-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-[[(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]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 125430263
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258780
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide
CID 163070272
(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 122169824
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 125462640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCN(CC1CCCN2CCCCC12)C(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is SAHUXLQJUMGPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-32-17-7-16-29(18-19-8-6-15-28-14-5-4-11-22(19)28)24(30)13-12-23-26-21-10-3-2-9-20(21)25(31)27-23/h2-3,9-10,19,22H,4-8,11-18H2,1H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 440.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137169804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).