N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide

C22H31N3O3 — CID 125356402

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide
SMILESCOc1cc2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)n(C)c2cc1OC
InChIInChI=1S/C22H31N3O3/c1-24-18-13-21(28-3)20(27-2)12-16(18)11-19(24)22(26)23-14-15-7-6-10-25-9-5-4-8-17(15)25/h11-13,15,17H,4-10,14H2,1-3H3,(H,23,26)/t15-,17+/m1/s1
InChIKeyQOJNPOIRHXXSKM-WBVHZDCISA-N
MW385.51 g/mol
LogP3.19
Rot. Bonds5

About N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide (PubChem CID 125356402) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide
PubChem CID125356402
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide
SMILESCOc1cc2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)n(C)c2cc1OC
InChIInChI=1S/C22H31N3O3/c1-24-18-13-21(28-3)20(27-2)12-16(18)11-19(24)22(26)23-14-15-7-6-10-25-9-5-4-8-17(15)25/h11-13,15,17H,4-10,14H2,1-3H3,(H,23,26)/t15-,17+/m1/s1
InChIKeyQOJNPOIRHXXSKM-WBVHZDCISA-N
XLogP3.19
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide with MolForge

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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]-5,6-dimethoxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide (CID 125356402) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide is COc1cc2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)n(C)c2cc1OC.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide?
The InChIKey is QOJNPOIRHXXSKM-WBVHZDCISA-N. The full InChI is InChI=1S/C22H31N3O3/c1-24-18-13-21(28-3)20(27-2)12-16(18)11-19(24)22(26)23-14-15-7-6-10-25-9-5-4-8-17(15)25/h11-13,15,17H,4-10,14H2,1-3H3,(H,23,26)/t15-,17+/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]-5,6-dimethoxy-1-methylindole-2-carboxamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.19, 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]-5,6-dimethoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 125356402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).