6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline

C28H30N4O3 — CID 127029821

IUPAC6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2
InChIInChI=1S/C28H30N4O3/c1-33-27-16-22-13-15-31(18-23(22)17-28(27)34-2)14-12-21-8-10-25(11-9-21)32-19-24(29-30-32)20-35-26-6-4-3-5-7-26/h3-11,16-17,19H,12-15,18,20H2,1-2H3
InChIKeyDJUTVRVEZTWNAN-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.46
Rot. Bonds9

About 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 127029821) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID127029821
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2
InChIInChI=1S/C28H30N4O3/c1-33-27-16-22-13-15-31(18-23(22)17-28(27)34-2)14-12-21-8-10-25(11-9-21)32-19-24(29-30-32)20-35-26-6-4-3-5-7-26/h3-11,16-17,19H,12-15,18,20H2,1-2H3
InChIKeyDJUTVRVEZTWNAN-UHFFFAOYSA-N
XLogP4.46
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (CID 127029821) is 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DJUTVRVEZTWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-33-27-16-22-13-15-31(18-23(22)17-28(27)34-2)14-12-21-8-10-25(11-9-21)32-19-24(29-30-32)20-35-26-6-4-3-5-7-26/h3-11,16-17,19H,12-15,18,20H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 470.57 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 127029821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).