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

C32H40N2O5 — CID 125462640

IUPACN-[[(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
SMILESCOCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC
InChIInChI=1S/C32H40N2O5/c1-37-18-17-34(22-25-11-8-16-33-15-7-6-12-28(25)33)31(35)14-13-24-19-27-26(23-9-4-3-5-10-23)20-32(36)39-30(27)21-29(24)38-2/h3-5,9-10,19-21,25,28H,6-8,11-18,22H2,1-2H3/t25-,28+/m1/s1
InChIKeyLLTGVRIILDILAJ-NAKRPHOHSA-N
MW532.68 g/mol
LogP5.14
Rot. Bonds10

About 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

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 (PubChem CID 125462640) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID125462640
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC NameN-[[(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
SMILESCOCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC
InChIInChI=1S/C32H40N2O5/c1-37-18-17-34(22-25-11-8-16-33-15-7-6-12-28(25)33)31(35)14-13-24-19-27-26(23-9-4-3-5-10-23)20-32(36)39-30(27)21-29(24)38-2/h3-5,9-10,19-21,25,28H,6-8,11-18,22H2,1-2H3/t25-,28+/m1/s1
InChIKeyLLTGVRIILDILAJ-NAKRPHOHSA-N
XLogP5.14
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC.
What is the InChIKey of 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?
The InChIKey is LLTGVRIILDILAJ-NAKRPHOHSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-37-18-17-34(22-25-11-8-16-33-15-7-6-12-28(25)33)31(35)14-13-24-19-27-26(23-9-4-3-5-10-23)20-32(36)39-30(27)21-29(24)38-2/h3-5,9-10,19-21,25,28H,6-8,11-18,22H2,1-2H3/t25-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.68 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125462640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).