5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid

C21H24N2O6 — CID 137481610

IUPAC5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
SMILESO=C(O)C1CCC(C2=CCN(C(=O)OCc3ccccc3)CC2)=CCN1C(=O)O
InChIInChI=1S/C21H24N2O6/c24-19(25)18-7-6-16(10-13-23(18)20(26)27)17-8-11-22(12-9-17)21(28)29-14-15-4-2-1-3-5-15/h1-5,8,10,18H,6-7,9,11-14H2,(H,24,25)(H,26,27)
InChIKeyNSLXRWABTIPYNN-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.11
Rot. Bonds4

About 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid

5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid (PubChem CID 137481610) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
PubChem CID137481610
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
SMILESO=C(O)C1CCC(C2=CCN(C(=O)OCc3ccccc3)CC2)=CCN1C(=O)O
InChIInChI=1S/C21H24N2O6/c24-19(25)18-7-6-16(10-13-23(18)20(26)27)17-8-11-22(12-9-17)21(28)29-14-15-4-2-1-3-5-15/h1-5,8,10,18H,6-7,9,11-14H2,(H,24,25)(H,26,27)
InChIKeyNSLXRWABTIPYNN-UHFFFAOYSA-N
XLogP3.11
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
benzyl aziridine-1-carboxylate;silane
CID 158496499
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid?
The IUPAC name of 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid (CID 137481610) is 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid.
What is the SMILES notation for 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid?
The canonical SMILES for 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid is O=C(O)C1CCC(C2=CCN(C(=O)OCc3ccccc3)CC2)=CCN1C(=O)O.
What is the InChIKey of 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid?
The InChIKey is NSLXRWABTIPYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-19(25)18-7-6-16(10-13-23(18)20(26)27)17-8-11-22(12-9-17)21(28)29-14-15-4-2-1-3-5-15/h1-5,8,10,18H,6-7,9,11-14H2,(H,24,25)(H,26,27).
What are the key properties of 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid?
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid is sourced from PubChem (CID 137481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).