N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide

C20H26ClN3O — CID 71753920

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide
SMILESO=C(Cn1ccc2c(Cl)cccc21)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H26ClN3O/c21-17-6-3-8-19-16(17)9-12-24(19)14-20(25)22-13-15-5-4-11-23-10-2-1-7-18(15)23/h3,6,8-9,12,15,18H,1-2,4-5,7,10-11,13-14H2,(H,22,25)/t15-,18+/m0/s1
InChIKeyJOQAECZPCJTBBX-MAUKXSAKSA-N
MW359.90 g/mol
LogP3.68
Rot. Bonds4

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide (PubChem CID 71753920) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 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-chloroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide
PubChem CID71753920
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide
SMILESO=C(Cn1ccc2c(Cl)cccc21)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H26ClN3O/c21-17-6-3-8-19-16(17)9-12-24(19)14-20(25)22-13-15-5-4-11-23-10-2-1-7-18(15)23/h3,6,8-9,12,15,18H,1-2,4-5,7,10-11,13-14H2,(H,22,25)/t15-,18+/m0/s1
InChIKeyJOQAECZPCJTBBX-MAUKXSAKSA-N
XLogP3.68
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-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-(4-chloroindol-1-yl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide (CID 71753920) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-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-(4-chloroindol-1-yl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide is O=C(Cn1ccc2c(Cl)cccc21)NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide?
The InChIKey is JOQAECZPCJTBBX-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H26ClN3O/c21-17-6-3-8-19-16(17)9-12-24(19)14-20(25)22-13-15-5-4-11-23-10-2-1-7-18(15)23/h3,6,8-9,12,15,18H,1-2,4-5,7,10-11,13-14H2,(H,22,25)/t15-,18+/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-chloroindol-1-yl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-chloroindol-1-yl)acetamide has a molecular weight of 359.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-chloroindol-1-yl)acetamide is sourced from PubChem (CID 71753920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).