[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone

C26H31N3O3 — CID 45216101

IUPAC[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C1CCCN(C(=O)c3cc4ccccc4n3C)C1)CC2
InChIInChI=1S/C26H31N3O3/c1-27-22-9-5-4-7-19(22)13-23(27)26(30)29-11-6-8-21(17-29)28-12-10-18-14-24(31-2)25(32-3)15-20(18)16-28/h4-5,7,9,13-15,21H,6,8,10-12,16-17H2,1-3H3
InChIKeyGMYRKOWEGZWSEH-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.86
Rot. Bonds4

About [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone

[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone (PubChem CID 45216101) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone
PubChem CID45216101
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C1CCCN(C(=O)c3cc4ccccc4n3C)C1)CC2
InChIInChI=1S/C26H31N3O3/c1-27-22-9-5-4-7-19(22)13-23(27)26(30)29-11-6-8-21(17-29)28-12-10-18-14-24(31-2)25(32-3)15-20(18)16-28/h4-5,7,9,13-15,21H,6,8,10-12,16-17H2,1-3H3
InChIKeyGMYRKOWEGZWSEH-UHFFFAOYSA-N
XLogP3.86
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone?
The IUPAC name of [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone (CID 45216101) is [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone.
What is the SMILES notation for [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone?
The canonical SMILES for [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone is COc1cc2c(cc1OC)CN(C1CCCN(C(=O)c3cc4ccccc4n3C)C1)CC2.
What is the InChIKey of [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone?
The InChIKey is GMYRKOWEGZWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-27-22-9-5-4-7-19(22)13-23(27)26(30)29-11-6-8-21(17-29)28-12-10-18-14-24(31-2)25(32-3)15-20(18)16-28/h4-5,7,9,13-15,21H,6,8,10-12,16-17H2,1-3H3.
What are the key properties of [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone?
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone has a molecular weight of 433.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 45216101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).