(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H30F2N2O2 — CID 155397511

IUPAC(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCC(COC(=O)N2CCc3ccccc3[C@H]2C2(C)C=C(F)C(F)=CC2)CC1
InChIInChI=1S/C24H30F2N2O2/c1-24(11-7-20(25)21(26)15-24)22-19-6-4-3-5-18(19)10-14-28(22)23(29)30-16-17-8-12-27(2)13-9-17/h3-7,15,17,22H,8-14,16H2,1-2H3/t22-,24?/m0/s1
InChIKeyJHDWGJPNUSPDOX-OWJIYDKWSA-N
MW416.51 g/mol
LogP5.18
Rot. Bonds3

About (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397511) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397511
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCC(COC(=O)N2CCc3ccccc3[C@H]2C2(C)C=C(F)C(F)=CC2)CC1
InChIInChI=1S/C24H30F2N2O2/c1-24(11-7-20(25)21(26)15-24)22-19-6-4-3-5-18(19)10-14-28(22)23(29)30-16-17-8-12-27(2)13-9-17/h3-7,15,17,22H,8-14,16H2,1-2H3/t22-,24?/m0/s1
InChIKeyJHDWGJPNUSPDOX-OWJIYDKWSA-N
XLogP5.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397511) is (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1CCC(COC(=O)N2CCc3ccccc3[C@H]2C2(C)C=C(F)C(F)=CC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JHDWGJPNUSPDOX-OWJIYDKWSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-24(11-7-20(25)21(26)15-24)22-19-6-4-3-5-18(19)10-14-28(22)23(29)30-16-17-8-12-27(2)13-9-17/h3-7,15,17,22H,8-14,16H2,1-2H3/t22-,24?/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).