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

C24H33N3O2 — CID 90282725

IUPAC6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
SMILESCC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C
InChIInChI=1S/C24H33N3O2/c1-15(2)23-13-26(8-9-27(23)16(3)28)22-10-18(17-6-7-17)21-14-29-24(4,5)11-19(21)20(22)12-25/h10,15,17,23H,6-9,11,13-14H2,1-5H3/t23-/m0/s1
InChIKeyHULUKSXDFDIHFV-QHCPKHFHSA-N
MW395.55 g/mol
LogP3.98
Rot. Bonds3

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

6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 90282725) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
PubChem CID90282725
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
SMILESCC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C
InChIInChI=1S/C24H33N3O2/c1-15(2)23-13-26(8-9-27(23)16(3)28)22-10-18(17-6-7-17)21-14-29-24(4,5)11-19(21)20(22)12-25/h10,15,17,23H,6-9,11,13-14H2,1-5H3/t23-/m0/s1
InChIKeyHULUKSXDFDIHFV-QHCPKHFHSA-N
XLogP3.98
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The IUPAC name of 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (CID 90282725) is 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.
What is the SMILES notation for 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The canonical SMILES for 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is CC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C.
What is the InChIKey of 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The InChIKey is HULUKSXDFDIHFV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-15(2)23-13-26(8-9-27(23)16(3)28)22-10-18(17-6-7-17)21-14-29-24(4,5)11-19(21)20(22)12-25/h10,15,17,23H,6-9,11,13-14H2,1-5H3/t23-/m0/s1.
What are the key properties of 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 395.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 90282725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).