(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide

C23H27N3O3 — CID 137064415

IUPAC(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide
SMILESC[C@]1(C(=O)N/N=C\c2ccc(O)c(O)c2)NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C23H27N3O3/c1-22(21(29)25-24-15-16-9-10-19(27)20(28)13-16)18-8-4-3-7-17(18)14-23(26-22)11-5-2-6-12-23/h3-4,7-10,13,15,26-28H,2,5-6,11-12,14H2,1H3,(H,25,29)/b24-15-/t22-/m0/s1
InChIKeyMEEZFFVDDDBOIX-IOOSODASSA-N
MW393.49 g/mol
LogP3.31
Rot. Bonds3

About (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide

(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide (PubChem CID 137064415) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide
PubChem CID137064415
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide
SMILESC[C@]1(C(=O)N/N=C\c2ccc(O)c(O)c2)NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C23H27N3O3/c1-22(21(29)25-24-15-16-9-10-19(27)20(28)13-16)18-8-4-3-7-17(18)14-23(26-22)11-5-2-6-12-23/h3-4,7-10,13,15,26-28H,2,5-6,11-12,14H2,1H3,(H,25,29)/b24-15-/t22-/m0/s1
InChIKeyMEEZFFVDDDBOIX-IOOSODASSA-N
XLogP3.31
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide?
The IUPAC name of (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide (CID 137064415) is (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide.
What is the SMILES notation for (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide?
The canonical SMILES for (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide is C[C@]1(C(=O)N/N=C\c2ccc(O)c(O)c2)NC2(CCCCC2)Cc2ccccc21.
What is the InChIKey of (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide?
The InChIKey is MEEZFFVDDDBOIX-IOOSODASSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-22(21(29)25-24-15-16-9-10-19(27)20(28)13-16)18-8-4-3-7-17(18)14-23(26-22)11-5-2-6-12-23/h3-4,7-10,13,15,26-28H,2,5-6,11-12,14H2,1H3,(H,25,29)/b24-15-/t22-/m0/s1.
What are the key properties of (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide?
(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide is sourced from PubChem (CID 137064415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).