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

C27H39N3O3 — CID 90282928

IUPAC6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile
SMILESCOCCC(=O)N1CCN(c2cc(C3(C)CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C
InChIInChI=1S/C27H39N3O3/c1-18(2)24-16-29(10-11-30(24)25(31)7-12-32-6)23-13-22(27(5)8-9-27)21-17-33-26(3,4)14-19(21)20(23)15-28/h13,18,24H,7-12,14,16-17H2,1-6H3/t24-/m0/s1
InChIKeyZSWMBSLLDXDLRS-DEOSSOPVSA-N
MW453.63 g/mol
LogP4.17
Rot. Bonds6

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

6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 90282928) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile
PubChem CID90282928
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile
SMILESCOCCC(=O)N1CCN(c2cc(C3(C)CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C
InChIInChI=1S/C27H39N3O3/c1-18(2)24-16-29(10-11-30(24)25(31)7-12-32-6)23-13-22(27(5)8-9-27)21-17-33-26(3,4)14-19(21)20(23)15-28/h13,18,24H,7-12,14,16-17H2,1-6H3/t24-/m0/s1
InChIKeyZSWMBSLLDXDLRS-DEOSSOPVSA-N
XLogP4.17
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile with MolForge

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Related Compounds

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-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282920
6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282725
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-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 71118525
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-[(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
8-cyclopropyl-6-[4-[2-[methoxy(methyl)amino]acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169097
8-cyclopropyl-6-[(3R)-3-cyclopropyl-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71119107
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-[3-ethyl-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90283286
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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile?
The IUPAC name of 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile (CID 90282928) is 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile.
What is the SMILES notation for 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile?
The canonical SMILES for 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile is COCCC(=O)N1CCN(c2cc(C3(C)CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C.
What is the InChIKey of 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile?
The InChIKey is ZSWMBSLLDXDLRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-18(2)24-16-29(10-11-30(24)25(31)7-12-32-6)23-13-22(27(5)8-9-27)21-17-33-26(3,4)14-19(21)20(23)15-28/h13,18,24H,7-12,14,16-17H2,1-6H3/t24-/m0/s1.
What are the key properties of 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile?
6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 453.63 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 90282928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).