ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate

C34H34N4O3 — CID 135275559

IUPACethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccc3ccccc3c1)CC2)c1ccc2c(nnn2CC)c1C
InChIInChI=1S/C34H34N4O3/c1-4-38-31-15-14-29(22(3)33(31)35-36-38)30(20-32(39)41-5-2)26-12-10-24-16-17-37(21-28(24)19-26)34(40)27-13-11-23-8-6-7-9-25(23)18-27/h6-15,18-19,30H,4-5,16-17,20-21H2,1-3H3
InChIKeyDTJATYHSSFSZGY-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.20
Rot. Bonds7

About ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate

ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (PubChem CID 135275559) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
PubChem CID135275559
Molecular FormulaC34H34N4O3
Molecular Weight546.67 g/mol
Exact Mass546.26
IUPAC Nameethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccc3ccccc3c1)CC2)c1ccc2c(nnn2CC)c1C
InChIInChI=1S/C34H34N4O3/c1-4-38-31-15-14-29(22(3)33(31)35-36-38)30(20-32(39)41-5-2)26-12-10-24-16-17-37(21-28(24)19-26)34(40)27-13-11-23-8-6-7-9-25(23)18-27/h6-15,18-19,30H,4-5,16-17,20-21H2,1-3H3
InChIKeyDTJATYHSSFSZGY-UHFFFAOYSA-N
XLogP6.20
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The IUPAC name of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (CID 135275559) is ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.
What is the SMILES notation for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The canonical SMILES for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccc3ccccc3c1)CC2)c1ccc2c(nnn2CC)c1C.
What is the InChIKey of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The InChIKey is DTJATYHSSFSZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O3/c1-4-38-31-15-14-29(22(3)33(31)35-36-38)30(20-32(39)41-5-2)26-12-10-24-16-17-37(21-28(24)19-26)34(40)27-13-11-23-8-6-7-9-25(23)18-27/h6-15,18-19,30H,4-5,16-17,20-21H2,1-3H3.
What are the key properties of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate has a molecular weight of 546.67 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is sourced from PubChem (CID 135275559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).