benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate

C21H21N3O7 — CID 171889442

IUPACbenzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1)OCc1ccccc1
InChIInChI=1S/C21H21N3O7/c25-18(8-9-22-21(28)31-12-13-4-2-1-3-5-13)19(26)14-6-7-16-15(10-14)20(27)17(11-23-16)24(29)30/h1-7,10-11,18-19,25-26H,8-9,12H2,(H,22,28)(H,23,27)
InChIKeyBDEIJQPQUYJUFU-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.15
Rot. Bonds8

About benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate (PubChem CID 171889442) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
PubChem CID171889442
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1)OCc1ccccc1
InChIInChI=1S/C21H21N3O7/c25-18(8-9-22-21(28)31-12-13-4-2-1-3-5-13)19(26)14-6-7-16-15(10-14)20(27)17(11-23-16)24(29)30/h1-7,10-11,18-19,25-26H,8-9,12H2,(H,22,28)(H,23,27)
InChIKeyBDEIJQPQUYJUFU-UHFFFAOYSA-N
XLogP2.15
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
CID 171884066
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
CID 171894817
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
2,3-dihydroxy-3-(3-nitro-4-oxo-1H-quinolin-6-yl)propanamide
CID 171869180
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate (CID 171889442) is benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate is O=C(NCCC(O)C(O)c1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate?
The InChIKey is BDEIJQPQUYJUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c25-18(8-9-22-21(28)31-12-13-4-2-1-3-5-13)19(26)14-6-7-16-15(10-14)20(27)17(11-23-16)24(29)30/h1-7,10-11,18-19,25-26H,8-9,12H2,(H,22,28)(H,23,27).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate has a molecular weight of 427.41 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate is sourced from PubChem (CID 171889442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).