6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline

C32H40N2O — CID 155464016

IUPAC6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc3c(c2)CCNC3)c1C
InChIInChI=1S/C32H40N2O/c1-22-12-13-23(2)34(22)18-7-19-35-32-11-6-10-31(25(32)4)30-9-5-8-29(24(30)3)27-14-15-28-21-33-17-16-26(28)20-27/h5-6,8-11,14-15,20,22-23,33H,7,12-13,16-19,21H2,1-4H3/t22-,23-/m1/s1
InChIKeyDAZLPZNIGJNWEV-DHIUTWEWSA-N
MW468.69 g/mol
LogP6.92
Rot. Bonds7

About 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline

6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 155464016) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID155464016
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc3c(c2)CCNC3)c1C
InChIInChI=1S/C32H40N2O/c1-22-12-13-23(2)34(22)18-7-19-35-32-11-6-10-31(25(32)4)30-9-5-8-29(24(30)3)27-14-15-28-21-33-17-16-26(28)20-27/h5-6,8-11,14-15,20,22-23,33H,7,12-13,16-19,21H2,1-4H3/t22-,23-/m1/s1
InChIKeyDAZLPZNIGJNWEV-DHIUTWEWSA-N
XLogP6.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline (CID 155464016) is 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline is Cc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc3c(c2)CCNC3)c1C.
What is the InChIKey of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DAZLPZNIGJNWEV-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H40N2O/c1-22-12-13-23(2)34(22)18-7-19-35-32-11-6-10-31(25(32)4)30-9-5-8-29(24(30)3)27-14-15-28-21-33-17-16-26(28)20-27/h5-6,8-11,14-15,20,22-23,33H,7,12-13,16-19,21H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?
6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 468.69 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 155464016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).