methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate

C23H25N5O4 — CID 67337337

IUPACmethyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)c(C#N)cn1
InChIInChI=1S/C23H25N5O4/c1-31-18-3-4-19-15(11-18)5-10-28(23(30)26-19)17-6-8-27(9-7-17)21-12-20(22(29)32-2)25-14-16(21)13-24/h3-4,11-12,14,17H,5-10H2,1-2H3,(H,26,30)
InChIKeyHCMXUHXOIHOVFR-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.81
Rot. Bonds4

About methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate

methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 67337337) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate
PubChem CID67337337
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Namemethyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)c(C#N)cn1
InChIInChI=1S/C23H25N5O4/c1-31-18-3-4-19-15(11-18)5-10-28(23(30)26-19)17-6-8-27(9-7-17)21-12-20(22(29)32-2)25-14-16(21)13-24/h3-4,11-12,14,17H,5-10H2,1-2H3,(H,26,30)
InChIKeyHCMXUHXOIHOVFR-UHFFFAOYSA-N
XLogP2.81
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 42612980
5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 58386480
3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386520
1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
CID 42613596
6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 58386616
3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 42613299
7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386651
3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane
CID 157164257
3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386453
3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 67339228
3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 25270094
3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386621

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate (CID 67337337) is methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1cc(N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)c(C#N)cn1.
What is the InChIKey of methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is HCMXUHXOIHOVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-31-18-3-4-19-15(11-18)5-10-28(23(30)26-19)17-6-8-27(9-7-17)21-12-20(22(29)32-2)25-14-16(21)13-24/h3-4,11-12,14,17H,5-10H2,1-2H3,(H,26,30).
What are the key properties of methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate?
methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 67337337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).