(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide

C21H27N3O4 — CID 177490719

IUPAC(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)C12C[C@H]3C[C@@H](C1)CC(C1CCCC1)(C3)C2
InChIInChI=1S/C21H27N3O4/c25-19(23-22-12-17-5-6-18(28-17)24(26)27)21-10-14-7-15(11-21)9-20(8-14,13-21)16-3-1-2-4-16/h5-6,12,14-16H,1-4,7-11,13H2,(H,23,25)/b22-12+/t14-,15+,20?,21?
InChIKeySLCNIKDVSDPJMD-WGVGXIRESA-N
MW385.46 g/mol
LogP4.41
Rot. Bonds5

About (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide

(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide (PubChem CID 177490719) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide
PubChem CID177490719
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)C12C[C@H]3C[C@@H](C1)CC(C1CCCC1)(C3)C2
InChIInChI=1S/C21H27N3O4/c25-19(23-22-12-17-5-6-18(28-17)24(26)27)21-10-14-7-15(11-21)9-20(8-14,13-21)16-3-1-2-4-16/h5-6,12,14-16H,1-4,7-11,13H2,(H,23,25)/b22-12+/t14-,15+,20?,21?
InChIKeySLCNIKDVSDPJMD-WGVGXIRESA-N
XLogP4.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 6385516
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630
(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]morpholine-4-carboxamide
CID 6444719
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
2-hydroxyethyl N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6433366

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide (CID 177490719) is (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C12C[C@H]3C[C@@H](C1)CC(C1CCCC1)(C3)C2.
What is the InChIKey of (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is SLCNIKDVSDPJMD-WGVGXIRESA-N. The full InChI is InChI=1S/C21H27N3O4/c25-19(23-22-12-17-5-6-18(28-17)24(26)27)21-10-14-7-15(11-21)9-20(8-14,13-21)16-3-1-2-4-16/h5-6,12,14-16H,1-4,7-11,13H2,(H,23,25)/b22-12+/t14-,15+,20?,21?.
What are the key properties of (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide?
(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 177490719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).