ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one

C51H70N4O5 — CID 162108266

IUPACethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one
SMILESCC.CC.O=C1c2cc(CN3CCCCC3)c3ccccc3c2CN1C1CCCC[C@@H]1O.O=C1c2cc(CN3CCCCC3)c3ccccc3c2CN1C1CCOC[C@@H]1O
InChIInChI=1S/C24H30N2O2.C23H28N2O3.2C2H6/c27-23-11-5-4-10-22(23)26-16-21-19-9-3-2-8-18(19)17(14-20(21)24(26)28)15-25-12-6-1-7-13-25;26-22-15-28-11-8-21(22)25-14-20-18-7-3-2-6-17(18)16(12-19(20)23(25)27)13-24-9-4-1-5-10-24;2*1-2/h2-3,8-9,14,22-23,27H,1,4-7,10-13,15-16H2;2-3,6-7,12,21-22,26H,1,4-5,8-11,13-15H2;2*1-2H3/t22?,23-;21?,22-;;/m00../s1
InChIKeyZFUKEJPWDPZZQF-FHQKXDIASA-N
MW819.14 g/mol
LogP9.07
Rot. Bonds6

About ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one

ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one (PubChem CID 162108266) has the molecular formula C51H70N4O5 and a molecular weight of 819.14 g/mol. Its IUPAC name is ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Nameethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one
PubChem CID162108266
Molecular FormulaC51H70N4O5
Molecular Weight819.14 g/mol
Exact Mass818.53
IUPAC Nameethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one
SMILESCC.CC.O=C1c2cc(CN3CCCCC3)c3ccccc3c2CN1C1CCCC[C@@H]1O.O=C1c2cc(CN3CCCCC3)c3ccccc3c2CN1C1CCOC[C@@H]1O
InChIInChI=1S/C24H30N2O2.C23H28N2O3.2C2H6/c27-23-11-5-4-10-22(23)26-16-21-19-9-3-2-8-18(19)17(14-20(21)24(26)28)15-25-12-6-1-7-13-25;26-22-15-28-11-8-21(22)25-14-20-18-7-3-2-6-17(18)16(12-19(20)23(25)27)13-24-9-4-1-5-10-24;2*1-2/h2-3,8-9,14,22-23,27H,1,4-7,10-13,15-16H2;2-3,6-7,12,21-22,26H,1,4-5,8-11,13-15H2;2*1-2H3/t22?,23-;21?,22-;;/m00../s1
InChIKeyZFUKEJPWDPZZQF-FHQKXDIASA-N
XLogP9.07
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.14
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one with MolForge

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Related Compounds

2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 71469208
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71468337
5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468459
5-[(4-cyclopropylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468854
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 71467912
6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 53302684
6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597977

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one?
The IUPAC name of ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one (CID 162108266) is ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one?
The canonical SMILES for ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one is CC.CC.O=C1c2cc(CN3CCCCC3)c3ccccc3c2CN1C1CCCC[C@@H]1O.O=C1c2cc(CN3CCCCC3)c3ccccc3c2CN1C1CCOC[C@@H]1O.
What is the InChIKey of ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one?
The InChIKey is ZFUKEJPWDPZZQF-FHQKXDIASA-N. The full InChI is InChI=1S/C24H30N2O2.C23H28N2O3.2C2H6/c27-23-11-5-4-10-22(23)26-16-21-19-9-3-2-8-18(19)17(14-20(21)24(26)28)15-25-12-6-1-7-13-25;26-22-15-28-11-8-21(22)25-14-20-18-7-3-2-6-17(18)16(12-19(20)23(25)27)13-24-9-4-1-5-10-24;2*1-2/h2-3,8-9,14,22-23,27H,1,4-7,10-13,15-16H2;2-3,6-7,12,21-22,26H,1,4-5,8-11,13-15H2;2*1-2H3/t22?,23-;21?,22-;;/m00../s1.
What are the key properties of ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one?
ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one has a molecular weight of 819.14 g/mol, XLogP of 9.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 162108266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).