N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide

C16H17N3O4 — CID 71935383

IUPACN-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide
SMILESCN1CCCc2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)ccc21
InChIInChI=1S/C16H17N3O4/c1-18-8-2-3-12-9-11(4-5-13(12)18)10-17-16(20)14-6-7-15(23-14)19(21)22/h4-7,9H,2-3,8,10H2,1H3,(H,17,20)
InChIKeyWNQGZHHEUKCHGX-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.50
Rot. Bonds4

About N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide

N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 71935383) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID71935383
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide
SMILESCN1CCCc2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)ccc21
InChIInChI=1S/C16H17N3O4/c1-18-8-2-3-12-9-11(4-5-13(12)18)10-17-16(20)14-6-7-15(23-14)19(21)22/h4-7,9H,2-3,8,10H2,1H3,(H,17,20)
InChIKeyWNQGZHHEUKCHGX-UHFFFAOYSA-N
XLogP2.50
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]propanamide
CID 51099812
1,1-dimethyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 110478717
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]furan-2-carboxamide
CID 110481071
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
5-nitro-N-(2-piperazin-1-ylethyl)furan-2-carboxamide;hydrochloride
CID 119445931
3-(2,5-dioxopyrrolidin-1-yl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]propanamide
CID 51099820
N-[[4-(4-benzylpiperidin-1-yl)-3-fluorophenyl]methyl]-5-nitrofuran-2-carboxamide
CID 5275300
N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide
CID 94116270
3-methyl-5-(methylamino)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1,2-thiazole-4-carboxamide
CID 71881904
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-phenylacetamide
CID 110483038
2-ethyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]butanamide
CID 110481403

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide (CID 71935383) is N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide is CN1CCCc2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)ccc21.
What is the InChIKey of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is WNQGZHHEUKCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-8-2-3-12-9-11(4-5-13(12)18)10-17-16(20)14-6-7-15(23-14)19(21)22/h4-7,9H,2-3,8,10H2,1H3,(H,17,20).
What are the key properties of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide?
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 71935383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).