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

C22H28N2O4 — CID 91637612

IUPACN-[[(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
SMILESCc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C22H28N2O4/c1-14-17-8-7-16(25)11-20(17)28-22(27)18(14)12-21(26)23-13-15-5-4-10-24-9-3-2-6-19(15)24/h7-8,11,15,19,25H,2-6,9-10,12-13H2,1H3,(H,23,26)/t15-,19+/m0/s1
InChIKeyCHKJKCXVUKBAFN-HNAYVOBHSA-N
MW384.48 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 91637612) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID91637612
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-[[(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
SMILESCc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C22H28N2O4/c1-14-17-8-7-16(25)11-20(17)28-22(27)18(14)12-21(26)23-13-15-5-4-10-24-9-3-2-6-19(15)24/h7-8,11,15,19,25H,2-6,9-10,12-13H2,1H3,(H,23,26)/t15-,19+/m0/s1
InChIKeyCHKJKCXVUKBAFN-HNAYVOBHSA-N
XLogP2.73
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 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?
The InChIKey is CHKJKCXVUKBAFN-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-17-8-7-16(25)11-20(17)28-22(27)18(14)12-21(26)23-13-15-5-4-10-24-9-3-2-6-19(15)24/h7-8,11,15,19,25H,2-6,9-10,12-13H2,1H3,(H,23,26)/t15-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91637612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).