1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone

C25H38N2O3 — CID 141356730

IUPAC1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(c2cc3c(c(C4CC4)c2)COC(C)(C)C3)C[C@H]1C(C)C
InChIInChI=1S/C25H38N2O3/c1-6-29-16-24(28)27-10-9-26(14-23(27)17(2)3)20-11-19-13-25(4,5)30-15-22(19)21(12-20)18-7-8-18/h11-12,17-18,23H,6-10,13-16H2,1-5H3/t23-/m0/s1
InChIKeyIYRNLUHLBDWDDE-QHCPKHFHSA-N
MW414.59 g/mol
LogP4.12
Rot. Bonds6

About 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone

1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone (PubChem CID 141356730) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone
PubChem CID141356730
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(c2cc3c(c(C4CC4)c2)COC(C)(C)C3)C[C@H]1C(C)C
InChIInChI=1S/C25H38N2O3/c1-6-29-16-24(28)27-10-9-26(14-23(27)17(2)3)20-11-19-13-25(4,5)30-15-22(19)21(12-20)18-7-8-18/h11-12,17-18,23H,6-10,13-16H2,1-5H3/t23-/m0/s1
InChIKeyIYRNLUHLBDWDDE-QHCPKHFHSA-N
XLogP4.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone with MolForge

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Launch Full Analysis

Related Compounds

8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282920
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
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
methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
CID 71137210
6-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-8-(1-methylcyclopropyl)-1,4-dihydroisochromene-5-carbonitrile
CID 90282928
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-[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-[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-[(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 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone (CID 141356730) is 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCN(c2cc3c(c(C4CC4)c2)COC(C)(C)C3)C[C@H]1C(C)C.
What is the InChIKey of 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone?
The InChIKey is IYRNLUHLBDWDDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-6-29-16-24(28)27-10-9-26(14-23(27)17(2)3)20-11-19-13-25(4,5)30-15-22(19)21(12-20)18-7-8-18/h11-12,17-18,23H,6-10,13-16H2,1-5H3/t23-/m0/s1.
What are the key properties of 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone?
1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone has a molecular weight of 414.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2-propan-2-ylpiperazin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 141356730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).