[(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

C31H43F2N5O — CID 46880856

IUPAC[(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESCCNc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1
InChIInChI=1S/C31H43F2N5O/c1-3-34-30-11-8-23(18-35-30)16-22(2)19-36-20-24-6-4-5-7-26(24)27(21-36)31(39)38-14-12-37(13-15-38)25-9-10-28(32)29(33)17-25/h8-11,17-18,22,24,26-27H,3-7,12-16,19-21H2,1-2H3,(H,34,35)/t22-,24-,26-,27+/m0/s1
InChIKeyVHVPOXNMDWTTLR-DAANFHMWSA-N
MW539.72 g/mol
LogP5.06
Rot. Bonds8

About [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 46880856) has the molecular formula C31H43F2N5O and a molecular weight of 539.72 g/mol. Its IUPAC name is [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID46880856
Molecular FormulaC31H43F2N5O
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Name[(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESCCNc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1
InChIInChI=1S/C31H43F2N5O/c1-3-34-30-11-8-23(18-35-30)16-22(2)19-36-20-24-6-4-5-7-26(24)27(21-36)31(39)38-14-12-37(13-15-38)25-9-10-28(32)29(33)17-25/h8-11,17-18,22,24,26-27H,3-7,12-16,19-21H2,1-2H3,(H,34,35)/t22-,24-,26-,27+/m0/s1
InChIKeyVHVPOXNMDWTTLR-DAANFHMWSA-N
XLogP5.06
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (CID 46880856) is [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is CCNc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.
What is the InChIKey of [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is VHVPOXNMDWTTLR-DAANFHMWSA-N. The full InChI is InChI=1S/C31H43F2N5O/c1-3-34-30-11-8-23(18-35-30)16-22(2)19-36-20-24-6-4-5-7-26(24)27(21-36)31(39)38-14-12-37(13-15-38)25-9-10-28(32)29(33)17-25/h8-11,17-18,22,24,26-27H,3-7,12-16,19-21H2,1-2H3,(H,34,35)/t22-,24-,26-,27+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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 539.72 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-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 46880856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).