N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide

C27H38N2O4 — CID 110207606

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)ccc12
InChIInChI=1S/C27H38N2O4/c1-4-5-9-20-16-26(31)33-27-19(2)24(13-12-22(20)27)32-18-25(30)28(3)17-21-10-8-15-29-14-7-6-11-23(21)29/h12-13,16,21,23H,4-11,14-15,17-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyNUOPMSZIIQEWDO-JTHBVZDNSA-N
MW454.61 g/mol
LogP4.55
Rot. Bonds8

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide (PubChem CID 110207606) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide
PubChem CID110207606
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)ccc12
InChIInChI=1S/C27H38N2O4/c1-4-5-9-20-16-26(31)33-27-19(2)24(13-12-22(20)27)32-18-25(30)28(3)17-21-10-8-15-29-14-7-6-11-23(21)29/h12-13,16,21,23H,4-11,14-15,17-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyNUOPMSZIIQEWDO-JTHBVZDNSA-N
XLogP4.55
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
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-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide 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-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide (CID 110207606) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide is CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)ccc12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide?
The InChIKey is NUOPMSZIIQEWDO-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-4-5-9-20-16-26(31)33-27-19(2)24(13-12-22(20)27)32-18-25(30)28(3)17-21-10-8-15-29-14-7-6-11-23(21)29/h12-13,16,21,23H,4-11,14-15,17-18H2,1-3H3/t21-,23+/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-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide has a molecular weight of 454.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 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-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide is sourced from PubChem (CID 110207606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).