1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

C37H51N5O3 — CID 44540272

IUPAC1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESCc1c([C@H](C)[C@H]2[C@H](O)C[C@H](C)CN2C(=O)CN2CCN(c3cnccn3)CC2)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C37H51N5O3/c1-23-17-33(44)36(42(21-23)35(45)22-40-13-15-41(16-14-40)34-20-38-11-12-39-34)25(3)28-7-8-29-30-6-5-26-18-27(43)9-10-37(26,4)32(30)19-31(29)24(28)2/h5,7-8,11-12,20,23,25,27,30,32-33,36,43-44H,6,9-10,13-19,21-22H2,1-4H3/t23-,25-,27-,30-,32-,33+,36-,37-/m0/s1
InChIKeyXLSSFSFPGFJWJU-XVGGELOBSA-N
MW613.85 g/mol
LogP4.45
Rot. Bonds5

About 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (PubChem CID 44540272) has the molecular formula C37H51N5O3 and a molecular weight of 613.85 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
PubChem CID44540272
Molecular FormulaC37H51N5O3
Molecular Weight613.85 g/mol
Exact Mass613.40
IUPAC Name1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESCc1c([C@H](C)[C@H]2[C@H](O)C[C@H](C)CN2C(=O)CN2CCN(c3cnccn3)CC2)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C37H51N5O3/c1-23-17-33(44)36(42(21-23)35(45)22-40-13-15-41(16-14-40)34-20-38-11-12-39-34)25(3)28-7-8-29-30-6-5-26-18-27(43)9-10-37(26,4)32(30)19-31(29)24(28)2/h5,7-8,11-12,20,23,25,27,30,32-33,36,43-44H,6,9-10,13-19,21-22H2,1-4H3/t23-,25-,27-,30-,32-,33+,36-,37-/m0/s1
InChIKeyXLSSFSFPGFJWJU-XVGGELOBSA-N
XLogP4.45
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.85
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (CID 44540272) is 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is Cc1c([C@H](C)[C@H]2[C@H](O)C[C@H](C)CN2C(=O)CN2CCN(c3cnccn3)CC2)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XLSSFSFPGFJWJU-XVGGELOBSA-N. The full InChI is InChI=1S/C37H51N5O3/c1-23-17-33(44)36(42(21-23)35(45)22-40-13-15-41(16-14-40)34-20-38-11-12-39-34)25(3)28-7-8-29-30-6-5-26-18-27(43)9-10-37(26,4)32(30)19-31(29)24(28)2/h5,7-8,11-12,20,23,25,27,30,32-33,36,43-44H,6,9-10,13-19,21-22H2,1-4H3/t23-,25-,27-,30-,32-,33+,36-,37-/m0/s1.
What are the key properties of 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 613.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 44540272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).