[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

C30H38F2N6O — CID 46880854

IUPAC[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESC[C@@H](Cc1ccc2ncnn2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C30H38F2N6O/c1-21(14-22-6-9-29-33-20-34-38(29)17-22)16-35-18-23-4-2-3-5-25(23)26(19-35)30(39)37-12-10-36(11-13-37)24-7-8-27(31)28(32)15-24/h6-9,15,17,20-21,23,25-26H,2-5,10-14,16,18-19H2,1H3/t21-,23-,25-,26+/m0/s1
InChIKeyKUHJMKMRUIRJSL-BJTUFNSYSA-N
MW536.67 g/mol
LogP4.27
Rot. Bonds6

About [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 46880854) has the molecular formula C30H38F2N6O and a molecular weight of 536.67 g/mol. Its IUPAC name is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID46880854
Molecular FormulaC30H38F2N6O
Molecular Weight536.67 g/mol
Exact Mass536.31
IUPAC Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESC[C@@H](Cc1ccc2ncnn2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C30H38F2N6O/c1-21(14-22-6-9-29-33-20-34-38(29)17-22)16-35-18-23-4-2-3-5-25(23)26(19-35)30(39)37-12-10-36(11-13-37)24-7-8-27(31)28(32)15-24/h6-9,15,17,20-21,23,25-26H,2-5,10-14,16,18-19H2,1H3/t21-,23-,25-,26+/m0/s1
InChIKeyKUHJMKMRUIRJSL-BJTUFNSYSA-N
XLogP4.27
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (CID 46880854) is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is C[C@@H](Cc1ccc2ncnn2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.
What is the InChIKey of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is KUHJMKMRUIRJSL-BJTUFNSYSA-N. The full InChI is InChI=1S/C30H38F2N6O/c1-21(14-22-6-9-29-33-20-34-38(29)17-22)16-35-18-23-4-2-3-5-25(23)26(19-35)30(39)37-12-10-36(11-13-37)24-7-8-27(31)28(32)15-24/h6-9,15,17,20-21,23,25-26H,2-5,10-14,16,18-19H2,1H3/t21-,23-,25-,26+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 536.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).