6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline

C32H32N2O2 — CID 169134131

IUPAC6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOCCOc1ccccc1-c1c(-c2ccccc2)nc(-c2ccc3c(c2)CCNC3)c2c1CCC2
InChIInChI=1S/C32H32N2O2/c1-35-18-19-36-29-13-6-5-10-28(29)30-26-11-7-12-27(26)31(34-32(30)22-8-3-2-4-9-22)24-14-15-25-21-33-17-16-23(25)20-24/h2-6,8-10,13-15,20,33H,7,11-12,16-19,21H2,1H3
InChIKeyBFXPPLKYYLHQBK-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.24
Rot. Bonds7

About 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline

6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 169134131) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID169134131
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOCCOc1ccccc1-c1c(-c2ccccc2)nc(-c2ccc3c(c2)CCNC3)c2c1CCC2
InChIInChI=1S/C32H32N2O2/c1-35-18-19-36-29-13-6-5-10-28(29)30-26-11-7-12-27(26)31(34-32(30)22-8-3-2-4-9-22)24-14-15-25-21-33-17-16-23(25)20-24/h2-6,8-10,13-15,20,33H,7,11-12,16-19,21H2,1H3
InChIKeyBFXPPLKYYLHQBK-UHFFFAOYSA-N
XLogP6.24
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline (CID 169134131) is 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline is COCCOc1ccccc1-c1c(-c2ccccc2)nc(-c2ccc3c(c2)CCNC3)c2c1CCC2.
What is the InChIKey of 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BFXPPLKYYLHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-35-18-19-36-29-13-6-5-10-28(29)30-26-11-7-12-27(26)31(34-32(30)22-8-3-2-4-9-22)24-14-15-25-21-33-17-16-23(25)20-24/h2-6,8-10,13-15,20,33H,7,11-12,16-19,21H2,1H3.
What are the key properties of 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 476.62 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-methoxyethoxy)phenyl]-3-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 169134131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).