2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one

C26H27NO3 — CID 56646862

IUPAC2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one
SMILESCOc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cc1
InChIInChI=1S/C26H27NO3/c1-30-19-12-10-17(11-13-19)14-18-15-22-23(21-7-3-2-6-20(18)21)16-27(26(22)29)24-8-4-5-9-25(24)28/h2-3,6-7,10-13,15,24-25,28H,4-5,8-9,14,16H2,1H3/t24-,25-/m0/s1
InChIKeyRTUXLKCZXVHHOU-DQEYMECFSA-N
MW401.51 g/mol
LogP4.70
Rot. Bonds4

About 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one

2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one (PubChem CID 56646862) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one
PubChem CID56646862
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one
SMILESCOc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cc1
InChIInChI=1S/C26H27NO3/c1-30-19-12-10-17(11-13-19)14-18-15-22-23(21-7-3-2-6-20(18)21)16-27(26(22)29)24-8-4-5-9-25(24)28/h2-3,6-7,10-13,15,24-25,28H,4-5,8-9,14,16H2,1H3/t24-,25-/m0/s1
InChIKeyRTUXLKCZXVHHOU-DQEYMECFSA-N
XLogP4.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one?
The IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one (CID 56646862) is 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one is COc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cc1.
What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one?
The InChIKey is RTUXLKCZXVHHOU-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27NO3/c1-30-19-12-10-17(11-13-19)14-18-15-22-23(21-7-3-2-6-20(18)21)16-27(26(22)29)24-8-4-5-9-25(24)28/h2-3,6-7,10-13,15,24-25,28H,4-5,8-9,14,16H2,1H3/t24-,25-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one?
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one has a molecular weight of 401.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 56646862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).