(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile

C28H28N2O6 — CID 162318394

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile
SMILESCN1CCC(c2ccccc2)c2ccc(-c3cccc(C#N)c3)cc2C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H22N2.C4H6O6/c1-26-13-12-24(19-7-3-2-4-8-19)23-11-10-21(15-22(23)17-26)20-9-5-6-18(14-20)16-25;5-1(3(7)8)2(6)4(9)10/h2-11,14-15,24H,12-13,17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyOIYBUCNYZURTFY-LREBCSMRSA-N
MW488.54 g/mol
LogP3.07
Rot. Bonds5

About (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile

(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile (PubChem CID 162318394) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile
PubChem CID162318394
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile
SMILESCN1CCC(c2ccccc2)c2ccc(-c3cccc(C#N)c3)cc2C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H22N2.C4H6O6/c1-26-13-12-24(19-7-3-2-4-8-19)23-11-10-21(15-22(23)17-26)20-9-5-6-18(14-20)16-25;5-1(3(7)8)2(6)4(9)10/h2-11,14-15,24H,12-13,17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyOIYBUCNYZURTFY-LREBCSMRSA-N
XLogP3.07
TPSA142.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
7-(3-methoxyphenyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 11602362
N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide
CID 66963765
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
(5R)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine
CID 124563594
3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile
CID 142248145
[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411288
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
CID 59834762
(4R)-1-methyl-4-phenyl-3-propan-2-ylidenepiperidine
CID 129361944
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile (CID 162318394) is (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile is CN1CCC(c2ccccc2)c2ccc(-c3cccc(C#N)c3)cc2C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile?
The InChIKey is OIYBUCNYZURTFY-LREBCSMRSA-N. The full InChI is InChI=1S/C24H22N2.C4H6O6/c1-26-13-12-24(19-7-3-2-4-8-19)23-11-10-21(15-22(23)17-26)20-9-5-6-18(14-20)16-25;5-1(3(7)8)2(6)4(9)10/h2-11,14-15,24H,12-13,17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile?
(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile has a molecular weight of 488.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile is sourced from PubChem (CID 162318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).