[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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

C32H41F2N5O — CID 46880590

IUPAC[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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
SMILESCc1cn2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2n1
InChIInChI=1S/C32H41F2N5O/c1-22(15-24-7-10-31-35-23(2)18-39(31)19-24)17-36-20-25-5-3-4-6-27(25)28(21-36)32(40)38-13-11-37(12-14-38)26-8-9-29(33)30(34)16-26/h7-10,16,18-19,22,25,27-28H,3-6,11-15,17,20-21H2,1-2H3/t22-,25-,27-,28+/m0/s1
InChIKeyJDSZHODNCMSGLL-LBDANMEMSA-N
MW549.71 g/mol
LogP5.19
Rot. Bonds6

About [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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 46880590) has the molecular formula C32H41F2N5O and a molecular weight of 549.71 g/mol. Its IUPAC name is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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 CID46880590
Molecular FormulaC32H41F2N5O
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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
SMILESCc1cn2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2n1
InChIInChI=1S/C32H41F2N5O/c1-22(15-24-7-10-31-35-23(2)18-39(31)19-24)17-36-20-25-5-3-4-6-27(25)28(21-36)32(40)38-13-11-37(12-14-38)26-8-9-29(33)30(34)16-26/h7-10,16,18-19,22,25,27-28H,3-6,11-15,17,20-21H2,1-2H3/t22-,25-,27-,28+/m0/s1
InChIKeyJDSZHODNCMSGLL-LBDANMEMSA-N
XLogP5.19
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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 46880590) is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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 Cc1cn2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2n1.
What is the InChIKey of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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 JDSZHODNCMSGLL-LBDANMEMSA-N. The full InChI is InChI=1S/C32H41F2N5O/c1-22(15-24-7-10-31-35-23(2)18-39(31)19-24)17-36-20-25-5-3-4-6-27(25)28(21-36)32(40)38-13-11-37(12-14-38)26-8-9-29(33)30(34)16-26/h7-10,16,18-19,22,25,27-28H,3-6,11-15,17,20-21H2,1-2H3/t22-,25-,27-,28+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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-(2-methylimidazo[1,2-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 549.71 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-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 46880590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).