[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone

C25H32N2O3 — CID 71119398

IUPAC[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCC1(C)Cc2cc(N3CCN(C(=O)c4ccco4)C(C)(C)C3)cc(C3CC3)c2CO1
InChIInChI=1S/C25H32N2O3/c1-24(2)16-26(9-10-27(24)23(28)22-6-5-11-29-22)19-12-18-14-25(3,4)30-15-21(18)20(13-19)17-7-8-17/h5-6,11-13,17H,7-10,14-16H2,1-4H3
InChIKeyMJPSCTRWSZCXGQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.75
Rot. Bonds3

About [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone

[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 71119398) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID71119398
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCC1(C)Cc2cc(N3CCN(C(=O)c4ccco4)C(C)(C)C3)cc(C3CC3)c2CO1
InChIInChI=1S/C25H32N2O3/c1-24(2)16-26(9-10-27(24)23(28)22-6-5-11-29-22)19-12-18-14-25(3,4)30-15-21(18)20(13-19)17-7-8-17/h5-6,11-13,17H,7-10,14-16H2,1-4H3
InChIKeyMJPSCTRWSZCXGQ-UHFFFAOYSA-N
XLogP4.75
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 1417564
(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
CID 82242304
[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone
CID 90295080
(5-amino-2,2-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 115269514
6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 3780172
[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 171334935
4-(furan-2-carbonyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360343
6-(furan-2-carbonyl)-2-methyl-2,6-diazaspiro[4.5]decan-3-one
CID 134073885
6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282725
[4-(8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 141356742
[2-(3-chlorophenyl)-5,5-dimethylmorpholin-4-yl]-(furan-2-yl)methanone
CID 110358376
[(4R)-3,3-difluoro-4-methylpiperidin-1-yl]-(furan-2-yl)methanone
CID 129349488

Frequently Asked Questions

What is the IUPAC name of [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone (CID 71119398) is [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone is CC1(C)Cc2cc(N3CCN(C(=O)c4ccco4)C(C)(C)C3)cc(C3CC3)c2CO1.
What is the InChIKey of [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is MJPSCTRWSZCXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-24(2)16-26(9-10-27(24)23(28)22-6-5-11-29-22)19-12-18-14-25(3,4)30-15-21(18)20(13-19)17-7-8-17/h5-6,11-13,17H,7-10,14-16H2,1-4H3.
What are the key properties of [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 408.54 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 71119398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).