1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile

C30H32N4O2 — CID 71014490

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2cccnc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C30H32N4O2/c31-20-30(22-6-5-13-32-17-22)11-14-33(15-12-30)18-21-16-25-26(24-8-2-1-7-23(21)24)19-34(29(25)36)27-9-3-4-10-28(27)35/h1-2,5-8,13,16-17,27-28,35H,3-4,9-12,14-15,18-19H2/t27-,28-/m0/s1
InChIKeyWISMSRUNVJQJOE-NSOVKSMOSA-N
MW480.61 g/mol
LogP4.55
Rot. Bonds4

About 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile (PubChem CID 71014490) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile
PubChem CID71014490
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2cccnc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C30H32N4O2/c31-20-30(22-6-5-13-32-17-22)11-14-33(15-12-30)18-21-16-25-26(24-8-2-1-7-23(21)24)19-34(29(25)36)27-9-3-4-10-28(27)35/h1-2,5-8,13,16-17,27-28,35H,3-4,9-12,14-15,18-19H2/t27-,28-/m0/s1
InChIKeyWISMSRUNVJQJOE-NSOVKSMOSA-N
XLogP4.55
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile (CID 71014490) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile is N#CC1(c2cccnc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1.
What is the InChIKey of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile?
The InChIKey is WISMSRUNVJQJOE-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H32N4O2/c31-20-30(22-6-5-13-32-17-22)11-14-33(15-12-30)18-21-16-25-26(24-8-2-1-7-23(21)24)19-34(29(25)36)27-9-3-4-10-28(27)35/h1-2,5-8,13,16-17,27-28,35H,3-4,9-12,14-15,18-19H2/t27-,28-/m0/s1.
What are the key properties of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile has a molecular weight of 480.61 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 71014490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).