3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile

C24H30N4O2 — CID 71118653

IUPAC3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H30N4O2/c1-16(2)21-18-14-24(3,4)8-7-17(18)19(15-25)22(26-21)27-9-11-28(12-10-27)23(29)20-6-5-13-30-20/h5-6,13,16H,7-12,14H2,1-4H3
InChIKeyJBEGNTSOZOEEIH-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.15
Rot. Bonds3

About 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile

3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile (PubChem CID 71118653) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
PubChem CID71118653
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H30N4O2/c1-16(2)21-18-14-24(3,4)8-7-17(18)19(15-25)22(26-21)27-9-11-28(12-10-27)23(29)20-6-5-13-30-20/h5-6,13,16H,7-12,14H2,1-4H3
InChIKeyJBEGNTSOZOEEIH-UHFFFAOYSA-N
XLogP4.15
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile with MolForge

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Related Compounds

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
furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 171349469
furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 171352132
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
CID 857474
N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide
CID 3516870
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
[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 56881987
8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 4555926
2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile
CID 10497907
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
The IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile (CID 71118653) is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
The canonical SMILES for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile is CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
The InChIKey is JBEGNTSOZOEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16(2)21-18-14-24(3,4)8-7-17(18)19(15-25)22(26-21)27-9-11-28(12-10-27)23(29)20-6-5-13-30-20/h5-6,13,16H,7-12,14H2,1-4H3.
What are the key properties of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile has a molecular weight of 406.53 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71118653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).