(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

C18H24N2O4 — CID 136912631

IUPAC(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)N/N=C\c3ccc(O)cc3O)CC[C@]1(C)[C@@H](O)C2
InChIInChI=1S/C18H24N2O4/c1-16(2)17(3)6-7-18(16,9-14(17)23)15(24)20-19-10-11-4-5-12(21)8-13(11)22/h4-5,8,10,14,21-23H,6-7,9H2,1-3H3,(H,20,24)/b19-10-/t14-,17+,18+/m0/s1
InChIKeySLJZDUYMZZFUJQ-VZMYBVHRSA-N
MW332.40 g/mol
LogP2.13
Rot. Bonds3

About (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 136912631) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID136912631
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)N/N=C\c3ccc(O)cc3O)CC[C@]1(C)[C@@H](O)C2
InChIInChI=1S/C18H24N2O4/c1-16(2)17(3)6-7-18(16,9-14(17)23)15(24)20-19-10-11-4-5-12(21)8-13(11)22/h4-5,8,10,14,21-23H,6-7,9H2,1-3H3,(H,20,24)/b19-10-/t14-,17+,18+/m0/s1
InChIKeySLJZDUYMZZFUJQ-VZMYBVHRSA-N
XLogP2.13
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide (CID 136912631) is (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)N/N=C\c3ccc(O)cc3O)CC[C@]1(C)[C@@H](O)C2.
What is the InChIKey of (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SLJZDUYMZZFUJQ-VZMYBVHRSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-16(2)17(3)6-7-18(16,9-14(17)23)15(24)20-19-10-11-4-5-12(21)8-13(11)22/h4-5,8,10,14,21-23H,6-7,9H2,1-3H3,(H,20,24)/b19-10-/t14-,17+,18+/m0/s1.
What are the key properties of (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide?
(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 136912631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).