benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate

C19H18N2O6 — CID 58317247

IUPACbenzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate
SMILESO=C1Cc2oc(=O)cc(CCCNC(=O)OCc3ccccc3)c2C(=O)N1
InChIInChI=1S/C19H18N2O6/c22-15-10-14-17(18(24)21-15)13(9-16(23)27-14)7-4-8-20-19(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10-11H2,(H,20,25)(H,21,22,24)
InChIKeyMXVLJIYBMIEOLK-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.31
Rot. Bonds6

About benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate

benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate (PubChem CID 58317247) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate
PubChem CID58317247
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namebenzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate
SMILESO=C1Cc2oc(=O)cc(CCCNC(=O)OCc3ccccc3)c2C(=O)N1
InChIInChI=1S/C19H18N2O6/c22-15-10-14-17(18(24)21-15)13(9-16(23)27-14)7-4-8-20-19(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10-11H2,(H,20,25)(H,21,22,24)
InChIKeyMXVLJIYBMIEOLK-UHFFFAOYSA-N
XLogP1.31
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethenyl 6-(phenylmethoxycarbonylamino)hexanoate
CID 85910348
Cyanomethyl 6-(phenylmethoxycarbonylamino)hexanoate
CID 85910358
ethyl (E,4S)-7-amino-4-(benzyloxycarbonylamino)-7-oxo-hept-2-enoate
CID 6478311
ethyl (E)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
CID 44320498
6-Aminocaproic acid, N-benzyloxycarbonyl-, benzyl ester
CID 91699515
6-Aminocaproic acid, N-benzyloxycarbonyl-, isobutyl ester
CID 91699521
Benzyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11759407
6-[6-(Carboxyamino)hexanamido]-hexanoic Acid N-Benzyl Methyl Ester
CID 14234239
N-(2-aminoethyl)-6-carbobenzyloxyamino-hexanamide
CID 129800678
benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate
CID 6733048
benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate
CID 6736130
6-Aminocaproic acid, N-benzyloxycarbonyl-, propyl ester
CID 91699520

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate?
The IUPAC name of benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate (CID 58317247) is benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate is O=C1Cc2oc(=O)cc(CCCNC(=O)OCc3ccccc3)c2C(=O)N1.
What is the InChIKey of benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate?
The InChIKey is MXVLJIYBMIEOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-15-10-14-17(18(24)21-15)13(9-16(23)27-14)7-4-8-20-19(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10-11H2,(H,20,25)(H,21,22,24).
What are the key properties of benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate?
benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate has a molecular weight of 370.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate is sourced from PubChem (CID 58317247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).