N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide

C25H36N4O3 — CID 45370592

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
SMILESO=C(CCC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)NCC1CCCN2CCCCC12
InChIInChI=1S/C25H36N4O3/c30-23(26-14-19-5-4-12-27-11-2-1-6-21(19)27)9-10-24(31)28-15-18-13-20(17-28)22-7-3-8-25(32)29(22)16-18/h3,7-8,18-21H,1-2,4-6,9-17H2,(H,26,30)
InChIKeyGHPGYLQPBJKRLB-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.95
Rot. Bonds5

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide (PubChem CID 45370592) 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)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
PubChem CID45370592
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)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
SMILESO=C(CCC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)NCC1CCCN2CCCCC12
InChIInChI=1S/C25H36N4O3/c30-23(26-14-19-5-4-12-27-11-2-1-6-21(19)27)9-10-24(31)28-15-18-13-20(17-28)22-7-3-8-25(32)29(22)16-18/h3,7-8,18-21H,1-2,4-6,9-17H2,(H,26,30)
InChIKeyGHPGYLQPBJKRLB-UHFFFAOYSA-N
XLogP1.95
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide (CID 45370592) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide is O=C(CCC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)NCC1CCCN2CCCCC12.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
The InChIKey is GHPGYLQPBJKRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c30-23(26-14-19-5-4-12-27-11-2-1-6-21(19)27)9-10-24(31)28-15-18-13-20(17-28)22-7-3-8-25(32)29(22)16-18/h3,7-8,18-21H,1-2,4-6,9-17H2,(H,26,30).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide has a molecular weight of 440.59 g/mol, XLogP of 1.95, 5 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)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide is sourced from PubChem (CID 45370592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).