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

C29H30N4O2 — CID 71467912

IUPAC1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCOCC2)C3=O)CC1
InChIInChI=1S/C29H30N4O2/c30-20-29(27-7-3-4-12-31-27)10-13-32(14-11-29)18-21-17-25-26(24-6-2-1-5-23(21)24)19-33(28(25)34)22-8-15-35-16-9-22/h1-7,12,17,22H,8-11,13-16,18-19H2
InChIKeyZUHQCPXJFNDSTD-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.43
Rot. Bonds4

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

1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (PubChem CID 71467912) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
PubChem CID71467912
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCOCC2)C3=O)CC1
InChIInChI=1S/C29H30N4O2/c30-20-29(27-7-3-4-12-31-27)10-13-32(14-11-29)18-21-17-25-26(24-6-2-1-5-23(21)24)19-33(28(25)34)22-8-15-35-16-9-22/h1-7,12,17,22H,8-11,13-16,18-19H2
InChIKeyZUHQCPXJFNDSTD-UHFFFAOYSA-N
XLogP4.43
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
2,3-dihydroxybutanedioic acid;1-[[6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 163876068
ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
CID 71014156
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide
CID 53237108
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
5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468459
3-(oxan-4-yl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97450333
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile
CID 53302796
1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-9-methyl-N-(oxan-4-yl)-4-oxoquinolizine-3-carboxamide
CID 53239365
5-[(4-cyclopropylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468854

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (CID 71467912) is 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCOCC2)C3=O)CC1.
What is the InChIKey of 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The InChIKey is ZUHQCPXJFNDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c30-20-29(27-7-3-4-12-31-27)10-13-32(14-11-29)18-21-17-25-26(24-6-2-1-5-23(21)24)19-33(28(25)34)22-8-15-35-16-9-22/h1-7,12,17,22H,8-11,13-16,18-19H2.
What are the key properties of 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 71467912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).