N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

C23H29ClN2O4 — CID 100850546

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCOc1cc2oc(=O)c(CC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c(C)c2cc1Cl
InChIInChI=1S/C23H29ClN2O4/c1-14-16-10-18(24)21(29-2)12-20(16)30-23(28)17(14)11-22(27)25-13-15-6-5-9-26-8-4-3-7-19(15)26/h10,12,15,19H,3-9,11,13H2,1-2H3,(H,25,27)/t15-,19+/m1/s1
InChIKeyPMNRCGAXPRATRG-BEFAXECRSA-N
MW432.95 g/mol
LogP3.69
Rot. Bonds5

About N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide (PubChem CID 100850546) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
PubChem CID100850546
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCOc1cc2oc(=O)c(CC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c(C)c2cc1Cl
InChIInChI=1S/C23H29ClN2O4/c1-14-16-10-18(24)21(29-2)12-20(16)30-23(28)17(14)11-22(27)25-13-15-6-5-9-26-8-4-3-7-19(15)26/h10,12,15,19H,3-9,11,13H2,1-2H3,(H,25,27)/t15-,19+/m1/s1
InChIKeyPMNRCGAXPRATRG-BEFAXECRSA-N
XLogP3.69
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 124652635
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)acetamide
CID 91637612
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 71951013
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
CID 7599624
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 4914066
6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
CID 99885352
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 4974861
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
CID 45371136
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[6-(4-methoxyphenyl)furo[2,3-f][1,3]benzodioxol-7-yl]acetamide
CID 155486634

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]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide (CID 100850546) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide is COc1cc2oc(=O)c(CC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c(C)c2cc1Cl.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
The InChIKey is PMNRCGAXPRATRG-BEFAXECRSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-14-16-10-18(24)21(29-2)12-20(16)30-23(28)17(14)11-22(27)25-13-15-6-5-9-26-8-4-3-7-19(15)26/h10,12,15,19H,3-9,11,13H2,1-2H3,(H,25,27)/t15-,19+/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]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide has a molecular weight of 432.95 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 100850546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).