(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide

C25H29FN4O2 — CID 155397502

IUPAC(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCN(C(=O)N[C@@H]1CN3CCC1CC3)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O2/c1-27-24(31)19-4-7-21-18(14-19)10-13-30(23(21)17-2-5-20(26)6-3-17)25(32)28-22-15-29-11-8-16(22)9-12-29/h2-7,14,16,22-23H,8-13,15H2,1H3,(H,27,31)(H,28,32)/t22-,23-/m1/s1
InChIKeyLEZFHEOPQMDQJW-DHIUTWEWSA-N
MW436.53 g/mol
LogP2.94
Rot. Bonds3

About (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide

(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide (PubChem CID 155397502) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
PubChem CID155397502
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCN(C(=O)N[C@@H]1CN3CCC1CC3)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O2/c1-27-24(31)19-4-7-21-18(14-19)10-13-30(23(21)17-2-5-20(26)6-3-17)25(32)28-22-15-29-11-8-16(22)9-12-29/h2-7,14,16,22-23H,8-13,15H2,1H3,(H,27,31)(H,28,32)/t22-,23-/m1/s1
InChIKeyLEZFHEOPQMDQJW-DHIUTWEWSA-N
XLogP2.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391704
(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155390448
methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 155741802
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397387
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717910
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
(1S)-1-(4-fluorophenyl)-N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167692566
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 91948689
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509
methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 167561302

Frequently Asked Questions

What is the IUPAC name of (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
The IUPAC name of (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide (CID 155397502) is (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide.
What is the SMILES notation for (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
The canonical SMILES for (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide is CNC(=O)c1ccc2c(c1)CCN(C(=O)N[C@@H]1CN3CCC1CC3)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
The InChIKey is LEZFHEOPQMDQJW-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-27-24(31)19-4-7-21-18(14-19)10-13-30(23(21)17-2-5-20(26)6-3-17)25(32)28-22-15-29-11-8-16(22)9-12-29/h2-7,14,16,22-23H,8-13,15H2,1H3,(H,27,31)(H,28,32)/t22-,23-/m1/s1.
What are the key properties of (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide has a molecular weight of 436.53 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide is sourced from PubChem (CID 155397502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).