N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide

C18H24ClN5O — CID 10044149

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(Cl)cc2n1)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H24ClN5O/c19-14-6-7-15-16(10-14)22-24(21-15)12-18(25)20-11-13-4-3-9-23-8-2-1-5-17(13)23/h6-7,10,13,17H,1-5,8-9,11-12H2,(H,20,25)/t13-,17+/m0/s1
InChIKeyBKXNNTDCBCXDJR-SUMWQHHRSA-N
MW361.88 g/mol
LogP2.47
Rot. Bonds4

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide (PubChem CID 10044149) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide
PubChem CID10044149
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(Cl)cc2n1)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H24ClN5O/c19-14-6-7-15-16(10-14)22-24(21-15)12-18(25)20-11-13-4-3-9-23-8-2-1-5-17(13)23/h6-7,10,13,17H,1-5,8-9,11-12H2,(H,20,25)/t13-,17+/m0/s1
InChIKeyBKXNNTDCBCXDJR-SUMWQHHRSA-N
XLogP2.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(6-chloroindol-1-yl)propanamide
CID 163053407
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 56686011
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 132936276
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]cyclohexanecarboxamide
CID 71277091
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
(3S)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 100899532
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-(tetrazol-1-ylmethyl)benzamide
CID 91637708
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110209687
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 100906109
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide
CID 124860372
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903

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-(5-chlorobenzotriazol-2-yl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide (CID 10044149) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-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-(5-chlorobenzotriazol-2-yl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide is O=C(Cn1nc2ccc(Cl)cc2n1)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-(5-chlorobenzotriazol-2-yl)acetamide?
The InChIKey is BKXNNTDCBCXDJR-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H24ClN5O/c19-14-6-7-15-16(10-14)22-24(21-15)12-18(25)20-11-13-4-3-9-23-8-2-1-5-17(13)23/h6-7,10,13,17H,1-5,8-9,11-12H2,(H,20,25)/t13-,17+/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-(5-chlorobenzotriazol-2-yl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-chlorobenzotriazol-2-yl)acetamide has a molecular weight of 361.88 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 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-(5-chlorobenzotriazol-2-yl)acetamide is sourced from PubChem (CID 10044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).