6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile

C29H32N2 — CID 18680080

IUPAC6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile
SMILESCC(C)C1c2cc(C3CC3c3ccc4cc(C#N)ccc4c3)ccc2CCN1C(C)C
InChIInChI=1S/C29H32N2/c1-18(2)29-28-15-25(9-7-21(28)11-12-31(29)19(3)4)27-16-26(27)24-10-8-22-13-20(17-30)5-6-23(22)14-24/h5-10,13-15,18-19,26-27,29H,11-12,16H2,1-4H3
InChIKeyNNYUEAUHELWZJB-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.95
Rot. Bonds4

About 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile

6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile (PubChem CID 18680080) has the molecular formula C29H32N2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile
PubChem CID18680080
Molecular FormulaC29H32N2
Molecular Weight408.59 g/mol
Exact Mass408.26
IUPAC Name6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile
SMILESCC(C)C1c2cc(C3CC3c3ccc4cc(C#N)ccc4c3)ccc2CCN1C(C)C
InChIInChI=1S/C29H32N2/c1-18(2)29-28-15-25(9-7-21(28)11-12-31(29)19(3)4)27-16-26(27)24-10-8-22-13-20(17-30)5-6-23(22)14-24/h5-10,13-15,18-19,26-27,29H,11-12,16H2,1-4H3
InChIKeyNNYUEAUHELWZJB-UHFFFAOYSA-N
XLogP6.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile with MolForge

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Related Compounds

6-[2-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680077
6-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680070
6-[2-[2-(cyclopropylmethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide
CID 10296843
6-[2-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide
CID 10271320
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808423
anthracene-2,6-dicarbonitrile
CID 89012264
6-(2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-4-yl)naphthalene-2-carbonitrile
CID 68998513
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
1-(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)-2,3-dihydroindole-6-carbonitrile
CID 136536362
6-[1-(piperidine-4-carbonyl)piperidin-4-yl]naphthalene-2-carbonitrile
CID 118639649
3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
CID 67160773

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile (CID 18680080) is 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile is CC(C)C1c2cc(C3CC3c3ccc4cc(C#N)ccc4c3)ccc2CCN1C(C)C.
What is the InChIKey of 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile?
The InChIKey is NNYUEAUHELWZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2/c1-18(2)29-28-15-25(9-7-21(28)11-12-31(29)19(3)4)27-16-26(27)24-10-8-22-13-20(17-30)5-6-23(22)14-24/h5-10,13-15,18-19,26-27,29H,11-12,16H2,1-4H3.
What are the key properties of 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile?
6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile has a molecular weight of 408.59 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1,2-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 18680080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).