N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide

C33H42N2O5 — CID 122169770

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC
InChIInChI=1S/C33H42N2O5/c1-38-19-9-18-35(23-26-12-8-17-34-16-7-6-13-29(26)34)32(36)15-14-25-20-28-27(24-10-4-3-5-11-24)21-33(37)40-31(28)22-30(25)39-2/h3-5,10-11,20-22,26,29H,6-9,12-19,23H2,1-2H3
InChIKeyRHNIPZDOWWMUPQ-UHFFFAOYSA-N
MW546.71 g/mol
LogP5.53
Rot. Bonds11

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide (PubChem CID 122169770) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide
PubChem CID122169770
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC
InChIInChI=1S/C33H42N2O5/c1-38-19-9-18-35(23-26-12-8-17-34-16-7-6-13-29(26)34)32(36)15-14-25-20-28-27(24-10-4-3-5-11-24)21-33(37)40-31(28)22-30(25)39-2/h3-5,10-11,20-22,26,29H,6-9,12-19,23H2,1-2H3
InChIKeyRHNIPZDOWWMUPQ-UHFFFAOYSA-N
XLogP5.53
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide with MolForge

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Related Compounds

Cmld-2
CID 16746438
3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16746297
4-[(dimethylaminocarbonyl)methyl]-7-benzyloxy-2H-chromen-2-one
CID 45483647
3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 46872984
Ethyl 3-{3-[2-(2-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-E][1,3]oxazin-7-YL}propanoate
CID 16013565
(1R,5S)-3-(2-((4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 16406638
(1R,5S)-3-(3-(4-methyl-7-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)propanoyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 16407376
5,7-Dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one
CID 16746284
4-Amyl-5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidino)propyl]coumarin
CID 16746298
8-[3-Keto-1-(4-methoxyphenyl)-3-morpholino-propyl]-5,7-dimethoxy-4-phenyl-coumarin
CID 16746461
3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide
CID 24868003
8-Methyl-7-(1-methylpiperidin-4-yl)oxy-3-phenylchromen-2-one
CID 70694859

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide (CID 122169770) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide is COCCCN(CC1CCCN2CCCCC12)C(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide?
The InChIKey is RHNIPZDOWWMUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-38-19-9-18-35(23-26-12-8-17-34-16-7-6-13-29(26)34)32(36)15-14-25-20-28-27(24-10-4-3-5-11-24)21-33(37)40-31(28)22-30(25)39-2/h3-5,10-11,20-22,26,29H,6-9,12-19,23H2,1-2H3.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide has a molecular weight of 546.71 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 122169770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).