4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile

C27H32N6O — CID 162488627

IUPAC4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile
SMILES[H]/N=C/C=C\c1cc(C#N)ccc1N1C[C@@H](C)N2Cc3cc(N4CCNC[C@H](O)C4)ccc3[C@H]2C1
InChIInChI=1S/C27H32N6O/c1-19-15-32(26-7-4-20(13-29)11-21(26)3-2-8-28)18-27-25-6-5-23(12-22(25)16-33(19)27)31-10-9-30-14-24(34)17-31/h2-8,11-12,19,24,27-28,30,34H,9-10,14-18H2,1H3/b3-2-,28-8+/t19-,24+,27-/m1/s1
InChIKeyDPJPXFLGVZLGFY-MYMWIHAASA-N
MW456.59 g/mol
LogP2.76
Rot. Bonds4

About 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile

4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile (PubChem CID 162488627) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile
PubChem CID162488627
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile
SMILES[H]/N=C/C=C\c1cc(C#N)ccc1N1C[C@@H](C)N2Cc3cc(N4CCNC[C@H](O)C4)ccc3[C@H]2C1
InChIInChI=1S/C27H32N6O/c1-19-15-32(26-7-4-20(13-29)11-21(26)3-2-8-28)18-27-25-6-5-23(12-22(25)16-33(19)27)31-10-9-30-14-24(34)17-31/h2-8,11-12,19,24,27-28,30,34H,9-10,14-18H2,1H3/b3-2-,28-8+/t19-,24+,27-/m1/s1
InChIKeyDPJPXFLGVZLGFY-MYMWIHAASA-N
XLogP2.76
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4R,10bS)-8-[(6R)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271590
5-[4-methyl-8-(6-methyl-1,4-diazepan-1-yl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 153371975
4-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146271665
5-[(4R,10bS)-8-(2,6-diazaspiro[3.3]heptan-2-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 155775638
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146271551
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride
CID 53385331
4-cyclopropyl-3-piperazin-1-ylbenzonitrile
CID 171630505
tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate
CID 146271615
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
CID 18455597

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile (CID 162488627) is 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile is [H]/N=C/C=C\c1cc(C#N)ccc1N1C[C@@H](C)N2Cc3cc(N4CCNC[C@H](O)C4)ccc3[C@H]2C1.
What is the InChIKey of 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile?
The InChIKey is DPJPXFLGVZLGFY-MYMWIHAASA-N. The full InChI is InChI=1S/C27H32N6O/c1-19-15-32(26-7-4-20(13-29)11-21(26)3-2-8-28)18-27-25-6-5-23(12-22(25)16-33(19)27)31-10-9-30-14-24(34)17-31/h2-8,11-12,19,24,27-28,30,34H,9-10,14-18H2,1H3/b3-2-,28-8+/t19-,24+,27-/m1/s1.
What are the key properties of 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile?
4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile has a molecular weight of 456.59 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile is sourced from PubChem (CID 162488627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).