(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C18H23N3O5 — CID 135958121

IUPAC(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2[C@@H]3CCCC[C@@]32C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H23N3O5/c1-3-26-14-9-11(8-13(16(14)22)21(24)25)10-19-20-17(23)15-12-6-4-5-7-18(12,15)2/h8-10,12,15,22H,3-7H2,1-2H3,(H,20,23)/b19-10-/t12-,15+,18-/m0/s1
InChIKeyCAZHQBFCYZCVHJ-QCKHFDAZSA-N
MW361.40 g/mol
LogP2.98
Rot. Bonds6

About (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 135958121) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID135958121
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2[C@@H]3CCCC[C@@]32C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H23N3O5/c1-3-26-14-9-11(8-13(16(14)22)21(24)25)10-19-20-17(23)15-12-6-4-5-7-18(12,15)2/h8-10,12,15,22H,3-7H2,1-2H3,(H,20,23)/b19-10-/t12-,15+,18-/m0/s1
InChIKeyCAZHQBFCYZCVHJ-QCKHFDAZSA-N
XLogP2.98
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136886703
(1S,6S,7S)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11894540
(1S,6S,7R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 7269868
(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98075300
(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11917279
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 136733261
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
(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)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135796336
(1R)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135827827
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 135958121) is (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CCOc1cc(/C=N\NC(=O)[C@H]2[C@@H]3CCCC[C@@]32C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is CAZHQBFCYZCVHJ-QCKHFDAZSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-26-14-9-11(8-13(16(14)22)21(24)25)10-19-20-17(23)15-12-6-4-5-7-18(12,15)2/h8-10,12,15,22H,3-7H2,1-2H3,(H,20,23)/b19-10-/t12-,15+,18-/m0/s1.
What are the key properties of (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 135958121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).