8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile

C31H34N2O — CID 18680086

IUPAC8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile
SMILESCC(C)CC(O)c1cc(C2CC2c2ccc3c(c2)C(C(C)C)=NCC3)cc2ccc(C#N)cc12
InChIInChI=1S/C31H34N2O/c1-18(2)11-30(34)29-15-24(13-22-6-5-20(17-32)12-25(22)29)27-16-26(27)23-8-7-21-9-10-33-31(19(3)4)28(21)14-23/h5-8,12-15,18-19,26-27,30,34H,9-11,16H2,1-4H3
InChIKeyAWCNZLUQFKKRBF-UHFFFAOYSA-N
MW450.63 g/mol
LogP7.06
Rot. Bonds6

About 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile

8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile (PubChem CID 18680086) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile
PubChem CID18680086
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile
SMILESCC(C)CC(O)c1cc(C2CC2c2ccc3c(c2)C(C(C)C)=NCC3)cc2ccc(C#N)cc12
InChIInChI=1S/C31H34N2O/c1-18(2)11-30(34)29-15-24(13-22-6-5-20(17-32)12-25(22)29)27-16-26(27)23-8-7-21-9-10-33-31(19(3)4)28(21)14-23/h5-8,12-15,18-19,26-27,30,34H,9-11,16H2,1-4H3
InChIKeyAWCNZLUQFKKRBF-UHFFFAOYSA-N
XLogP7.06
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile?
The IUPAC name of 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile (CID 18680086) is 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile?
The canonical SMILES for 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile is CC(C)CC(O)c1cc(C2CC2c2ccc3c(c2)C(C(C)C)=NCC3)cc2ccc(C#N)cc12.
What is the InChIKey of 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile?
The InChIKey is AWCNZLUQFKKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O/c1-18(2)11-30(34)29-15-24(13-22-6-5-20(17-32)12-25(22)29)27-16-26(27)23-8-7-21-9-10-33-31(19(3)4)28(21)14-23/h5-8,12-15,18-19,26-27,30,34H,9-11,16H2,1-4H3.
What are the key properties of 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile?
8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile has a molecular weight of 450.63 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxy-3-methylbutyl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 18680086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).