8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile

C30H39N3O — CID 141356733

IUPAC8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile
SMILESCC(C)[C@@H]1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1CCc1ccccc1
InChIInChI=1S/C30H39N3O/c1-21(2)29-19-33(15-14-32(29)13-12-22-8-6-5-7-9-22)28-16-24(23-10-11-23)27-20-34-30(3,4)17-25(27)26(28)18-31/h5-9,16,21,23,29H,10-15,17,19-20H2,1-4H3/t29-/m0/s1
InChIKeyOPCJGIAMYBXFNF-LJAQVGFWSA-N
MW457.66 g/mol
LogP5.68
Rot. Bonds6

About 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile

8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 141356733) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

Compound Name8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile
PubChem CID141356733
Molecular FormulaC30H39N3O
Molecular Weight457.66 g/mol
Exact Mass457.31
IUPAC Name8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile
SMILESCC(C)[C@@H]1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1CCc1ccccc1
InChIInChI=1S/C30H39N3O/c1-21(2)29-19-33(15-14-32(29)13-12-22-8-6-5-7-9-22)28-16-24(23-10-11-23)27-20-34-30(3,4)17-25(27)26(28)18-31/h5-9,16,21,23,29H,10-15,17,19-20H2,1-4H3/t29-/m0/s1
InChIKeyOPCJGIAMYBXFNF-LJAQVGFWSA-N
XLogP5.68
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282725
8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 71118525
8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282920
4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide
CID 78013514
8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282636
8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90283051
8-cyclopropyl-3,3-dimethyl-6-[4-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169211
8-cyclopropyl-6-[4-[2-(3-methoxyphenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169213
8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169228
6-[(3S)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 138404117
6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71136884
6-[(3R)-4-(cyclopropanecarbonyl)-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71137208

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile?
The IUPAC name of 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile (CID 141356733) is 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile.
What is the SMILES notation for 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile?
The canonical SMILES for 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile is CC(C)[C@@H]1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1CCc1ccccc1.
What is the InChIKey of 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile?
The InChIKey is OPCJGIAMYBXFNF-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H39N3O/c1-21(2)29-19-33(15-14-32(29)13-12-22-8-6-5-7-9-22)28-16-24(23-10-11-23)27-20-34-30(3,4)17-25(27)26(28)18-31/h5-9,16,21,23,29H,10-15,17,19-20H2,1-4H3/t29-/m0/s1.
What are the key properties of 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile?
8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 457.66 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 141356733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).