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

C26H37N3O3 — CID 90282920

IUPAC8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
SMILESCCOCC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(C)C
InChIInChI=1S/C26H37N3O3/c1-6-31-16-25(30)29-10-9-28(14-24(29)17(2)3)23-11-19(18-7-8-18)22-15-32-26(4,5)12-20(22)21(23)13-27/h11,17-18,24H,6-10,12,14-16H2,1-5H3
InChIKeyNEEYPYIOVFCSBR-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.00
Rot. Bonds6

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

8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 90282920) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

Compound Name8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
PubChem CID90282920
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
SMILESCCOCC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(C)C
InChIInChI=1S/C26H37N3O3/c1-6-31-16-25(30)29-10-9-28(14-24(29)17(2)3)23-11-19(18-7-8-18)22-15-32-26(4,5)12-20(22)21(23)13-27/h11,17-18,24H,6-10,12,14-16H2,1-5H3
InChIKeyNEEYPYIOVFCSBR-UHFFFAOYSA-N
XLogP4.00
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The IUPAC name of 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (CID 90282920) is 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.
What is the SMILES notation for 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The canonical SMILES for 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is CCOCC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(C)C.
What is the InChIKey of 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The InChIKey is NEEYPYIOVFCSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-6-31-16-25(30)29-10-9-28(14-24(29)17(2)3)23-11-19(18-7-8-18)22-15-32-26(4,5)12-20(22)21(23)13-27/h11,17-18,24H,6-10,12,14-16H2,1-5H3.
What are the key properties of 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 439.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 90282920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).