5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)

C72H71ClN6O6 — CID 158586518

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.O=C1c2cc(Cc3cccnc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.O=C1c2cc(Cc3cccnc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H23ClN2O2.2C24H24N2O2/c25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;2*27-23-10-4-3-9-22(23)26-15-21-19-8-2-1-7-18(19)17(13-20(21)24(26)28)12-16-6-5-11-25-14-16/h1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*1-2,5-8,11,13-14,22-23,27H,3-4,9-10,12,15H2/t21-,22-;2*22-,23-/m000/s1
InChIKeyHTWVYLOKSLASKA-BLRCBEHNSA-N
MW1151.85 g/mol
LogP12.91
Rot. Bonds9

About 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)

5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one) (PubChem CID 158586518) has the molecular formula C72H71ClN6O6 and a molecular weight of 1151.85 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one).

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)
PubChem CID158586518
Molecular FormulaC72H71ClN6O6
Molecular Weight1151.85 g/mol
Exact Mass1150.51
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.O=C1c2cc(Cc3cccnc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.O=C1c2cc(Cc3cccnc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H23ClN2O2.2C24H24N2O2/c25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;2*27-23-10-4-3-9-22(23)26-15-21-19-8-2-1-7-18(19)17(13-20(21)24(26)28)12-16-6-5-11-25-14-16/h1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*1-2,5-8,11,13-14,22-23,27H,3-4,9-10,12,15H2/t21-,22-;2*22-,23-/m000/s1
InChIKeyHTWVYLOKSLASKA-BLRCBEHNSA-N
XLogP12.91
TPSA160.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.85
LogP ≤ 512.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one) (CID 158586518) is 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one).
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one) is O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.O=C1c2cc(Cc3cccnc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.O=C1c2cc(Cc3cccnc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)?
The InChIKey is HTWVYLOKSLASKA-BLRCBEHNSA-N. The full InChI is InChI=1S/C24H23ClN2O2.2C24H24N2O2/c25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;2*27-23-10-4-3-9-22(23)26-15-21-19-8-2-1-7-18(19)17(13-20(21)24(26)28)12-16-6-5-11-25-14-16/h1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*1-2,5-8,11,13-14,22-23,27H,3-4,9-10,12,15H2/t21-,22-;2*22-,23-/m000/s1.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)?
5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one) has a molecular weight of 1151.85 g/mol, XLogP of 12.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one) is sourced from PubChem (CID 158586518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).