7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine

C25H27N5O3 — CID 126467217

IUPAC7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine
SMILESCOc1cccc(CCNCc2cc3cc4c(cc3nc2N(C)Cc2ccn[nH]2)OCO4)c1
InChIInChI=1S/C25H27N5O3/c1-30(15-20-7-9-27-29-20)25-19(14-26-8-6-17-4-3-5-21(10-17)31-2)11-18-12-23-24(33-16-32-23)13-22(18)28-25/h3-5,7,9-13,26H,6,8,14-16H2,1-2H3,(H,27,29)
InChIKeyXZSSBACWSVOPCE-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.66
Rot. Bonds9

About 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine

7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine (PubChem CID 126467217) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine.

Molecular Properties

Compound Name7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine
PubChem CID126467217
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine
SMILESCOc1cccc(CCNCc2cc3cc4c(cc3nc2N(C)Cc2ccn[nH]2)OCO4)c1
InChIInChI=1S/C25H27N5O3/c1-30(15-20-7-9-27-29-20)25-19(14-26-8-6-17-4-3-5-21(10-17)31-2)11-18-12-23-24(33-16-32-23)13-22(18)28-25/h3-5,7,9-13,26H,6,8,14-16H2,1-2H3,(H,27,29)
InChIKeyXZSSBACWSVOPCE-UHFFFAOYSA-N
XLogP3.66
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine
CID 26337971
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
2-(3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 25248276
2-(3-methoxyphenyl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 122166370
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110606554
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
2-(3-methoxyphenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 107852234
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine?
The IUPAC name of 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine (CID 126467217) is 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine.
What is the SMILES notation for 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine?
The canonical SMILES for 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine is COc1cccc(CCNCc2cc3cc4c(cc3nc2N(C)Cc2ccn[nH]2)OCO4)c1.
What is the InChIKey of 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine?
The InChIKey is XZSSBACWSVOPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-30(15-20-7-9-27-29-20)25-19(14-26-8-6-17-4-3-5-21(10-17)31-2)11-18-12-23-24(33-16-32-23)13-22(18)28-25/h3-5,7,9-13,26H,6,8,14-16H2,1-2H3,(H,27,29).
What are the key properties of 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine?
7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine has a molecular weight of 445.52 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine is sourced from PubChem (CID 126467217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).