N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide

C29H34N2O4 — CID 162972340

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide
SMILESCOCCN(CC1CCCN2CCCCC12)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C29H34N2O4/c1-34-17-16-31(20-24-11-7-15-30-14-5-4-12-26(24)30)28(32)23-10-6-9-21(18-23)25-19-22-8-2-3-13-27(22)35-29(25)33/h2-3,6,8-10,13,18-19,24,26H,4-5,7,11-12,14-17,20H2,1H3
InChIKeySIWRLMLNHIFITE-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.81
Rot. Bonds7

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 162972340) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID162972340
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide
SMILESCOCCN(CC1CCCN2CCCCC12)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C29H34N2O4/c1-34-17-16-31(20-24-11-7-15-30-14-5-4-12-26(24)30)28(32)23-10-6-9-21(18-23)25-19-22-8-2-3-13-27(22)35-29(25)33/h2-3,6,8-10,13,18-19,24,26H,4-5,7,11-12,14-17,20H2,1H3
InChIKeySIWRLMLNHIFITE-UHFFFAOYSA-N
XLogP4.81
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide (CID 162972340) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide is COCCN(CC1CCCN2CCCCC12)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is SIWRLMLNHIFITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-34-17-16-31(20-24-11-7-15-30-14-5-4-12-26(24)30)28(32)23-10-6-9-21(18-23)25-19-22-8-2-3-13-27(22)35-29(25)33/h2-3,6,8-10,13,18-19,24,26H,4-5,7,11-12,14-17,20H2,1H3.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 474.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 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-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 162972340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).