2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline

C20H21N5O3 — CID 10547737

IUPAC2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Cn2ncnc2CN2CCc3cc([N+](=O)[O-])ccc3C2)cc1
InChIInChI=1S/C20H21N5O3/c1-28-19-6-2-15(3-7-19)11-24-20(21-14-22-24)13-23-9-8-16-10-18(25(26)27)5-4-17(16)12-23/h2-7,10,14H,8-9,11-13H2,1H3
InChIKeyJVVNBFDPTSBUKL-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.80
Rot. Bonds6

About 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline

2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 10547737) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID10547737
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Cn2ncnc2CN2CCc3cc([N+](=O)[O-])ccc3C2)cc1
InChIInChI=1S/C20H21N5O3/c1-28-19-6-2-15(3-7-19)11-24-20(21-14-22-24)13-23-9-8-16-10-18(25(26)27)5-4-17(16)12-23/h2-7,10,14H,8-9,11-13H2,1H3
InChIKeyJVVNBFDPTSBUKL-UHFFFAOYSA-N
XLogP2.80
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86754924
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
3,7-bis[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490448
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
CID 177332580
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 69209378
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929767

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline (CID 10547737) is 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline is COc1ccc(Cn2ncnc2CN2CCc3cc([N+](=O)[O-])ccc3C2)cc1.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is JVVNBFDPTSBUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-28-19-6-2-15(3-7-19)11-24-20(21-14-22-24)13-23-9-8-16-10-18(25(26)27)5-4-17(16)12-23/h2-7,10,14H,8-9,11-13H2,1H3.
What are the key properties of 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline?
2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 379.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10547737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).