(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C18H23N3O5 — CID 11917279

IUPAC(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCOc1cc(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@]32C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H23N3O5/c1-18-7-5-4-6-12(18)16(18)17(22)20-19-10-11-8-14(25-2)15(26-3)9-13(11)21(23)24/h8-10,12,16H,4-7H2,1-3H3,(H,20,22)/b19-10-/t12-,16-,18-/m1/s1
InChIKeyKNHUWRAENMYBRW-CCTSZIEISA-N
MW361.40 g/mol
LogP2.89
Rot. Bonds6

About (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 11917279) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID11917279
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCOc1cc(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@]32C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H23N3O5/c1-18-7-5-4-6-12(18)16(18)17(22)20-19-10-11-8-14(25-2)15(26-3)9-13(11)21(23)24/h8-10,12,16H,4-7H2,1-3H3,(H,20,22)/b19-10-/t12-,16-,18-/m1/s1
InChIKeyKNHUWRAENMYBRW-CCTSZIEISA-N
XLogP2.89
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1S,6S,7S)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11894540
(1S,6R,7R)-1-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124763308
(1S,6S,7R)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 5403384
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695
(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135958121
(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98068940
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 3849541
(1R,6R,7S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136897151
(1S,6S,7R)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137139027
(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135855751
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135699491
(1S,6R,7S)-N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829032

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 11917279) is (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is COc1cc(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@]32C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is KNHUWRAENMYBRW-CCTSZIEISA-N. The full InChI is InChI=1S/C18H23N3O5/c1-18-7-5-4-6-12(18)16(18)17(22)20-19-10-11-8-14(25-2)15(26-3)9-13(11)21(23)24/h8-10,12,16H,4-7H2,1-3H3,(H,20,22)/b19-10-/t12-,16-,18-/m1/s1.
What are the key properties of (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 11917279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).