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

C30H37N5O8 — CID 163876068

IUPAC2,3-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
SMILESCc1nc2c(cc1CN1CCC(C#N)(c3ccccn3)CC1)C(=O)N([C@H]1CCCC[C@@H]1O)C2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C26H31N5O2.C4H6O6/c1-18-19(15-30-12-9-26(17-27,10-13-30)24-8-4-5-11-28-24)14-20-21(29-18)16-31(25(20)33)22-6-2-3-7-23(22)32;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14,22-23,32H,2-3,6-7,9-10,12-13,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t22-,23-;/m0./s1
InChIKeyDRXKPDMXBSGPQQ-SJEIDVEUSA-N
MW595.65 g/mol
LogP0.98
Rot. Bonds7

About 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

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 (PubChem CID 163876068) has the molecular formula C30H37N5O8 and a molecular weight of 595.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID163876068
Molecular FormulaC30H37N5O8
Molecular Weight595.65 g/mol
Exact Mass595.26
IUPAC Name2,3-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
SMILESCc1nc2c(cc1CN1CCC(C#N)(c3ccccn3)CC1)C(=O)N([C@H]1CCCC[C@@H]1O)C2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C26H31N5O2.C4H6O6/c1-18-19(15-30-12-9-26(17-27,10-13-30)24-8-4-5-11-28-24)14-20-21(29-18)16-31(25(20)33)22-6-2-3-7-23(22)32;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14,22-23,32H,2-3,6-7,9-10,12-13,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t22-,23-;/m0./s1
InChIKeyDRXKPDMXBSGPQQ-SJEIDVEUSA-N
XLogP0.98
TPSA208.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597977
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 71467912
ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
CID 71014156
5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468459
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 71455733
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylsulfanylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 53237104
6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138668962
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 88880029
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(cc1CN1CCC(C#N)(c3ccccn3)CC1)C(=O)N([C@H]1CCCC[C@@H]1O)C2.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is DRXKPDMXBSGPQQ-SJEIDVEUSA-N. The full InChI is InChI=1S/C26H31N5O2.C4H6O6/c1-18-19(15-30-12-9-26(17-27,10-13-30)24-8-4-5-11-28-24)14-20-21(29-18)16-31(25(20)33)22-6-2-3-7-23(22)32;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14,22-23,32H,2-3,6-7,9-10,12-13,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t22-,23-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 595.65 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163876068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).