2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide

C25H31N7O3 — CID 142689183

IUPAC2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide
SMILESCOc1cc2c(cc1OCC(=O)Nc1nn[nH]n1)CCN1C[C@@H](c3cc(C)ccc3C)[C@@H](N)C[C@H]21
InChIInChI=1S/C25H31N7O3/c1-14-4-5-15(2)17(8-14)19-12-32-7-6-16-9-23(35-13-24(33)27-25-28-30-31-29-25)22(34-3)10-18(16)21(32)11-20(19)26/h4-5,8-10,19-21H,6-7,11-13,26H2,1-3H3,(H2,27,28,29,30,31,33)/t19-,20-,21+/m0/s1
InChIKeyWCCIDDGPTFWYRB-PCCBWWKXSA-N
MW477.57 g/mol
LogP2.26
Rot. Bonds6

About 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide

2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide (PubChem CID 142689183) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide
PubChem CID142689183
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide
SMILESCOc1cc2c(cc1OCC(=O)Nc1nn[nH]n1)CCN1C[C@@H](c3cc(C)ccc3C)[C@@H](N)C[C@H]21
InChIInChI=1S/C25H31N7O3/c1-14-4-5-15(2)17(8-14)19-12-32-7-6-16-9-23(35-13-24(33)27-25-28-30-31-29-25)22(34-3)10-18(16)21(32)11-20(19)26/h4-5,8-10,19-21H,6-7,11-13,26H2,1-3H3,(H2,27,28,29,30,31,33)/t19-,20-,21+/m0/s1
InChIKeyWCCIDDGPTFWYRB-PCCBWWKXSA-N
XLogP2.26
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-methylacetamide;hydrochloride
CID 57465191
tert-butyl N-[2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]ethyl]carbamate
CID 142689181
3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile
CID 57465196
[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride
CID 11511063
9-chloro-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 142758428
methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate
CID 11676315
2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
CID 11605773
2-[[(2R,3R,11bR)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
CID 11720282
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
3-(3-ethylphenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 72802310
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392
(2R,3S)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11176166

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide?
The IUPAC name of 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide (CID 142689183) is 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide.
What is the SMILES notation for 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide?
The canonical SMILES for 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide is COc1cc2c(cc1OCC(=O)Nc1nn[nH]n1)CCN1C[C@@H](c3cc(C)ccc3C)[C@@H](N)C[C@H]21.
What is the InChIKey of 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide?
The InChIKey is WCCIDDGPTFWYRB-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-14-4-5-15(2)17(8-14)19-12-32-7-6-16-9-23(35-13-24(33)27-25-28-30-31-29-25)22(34-3)10-18(16)21(32)11-20(19)26/h4-5,8-10,19-21H,6-7,11-13,26H2,1-3H3,(H2,27,28,29,30,31,33)/t19-,20-,21+/m0/s1.
What are the key properties of 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide?
2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide has a molecular weight of 477.57 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 142689183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).