methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate

C19H23N3O2 — CID 11738878

IUPACmethyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate
SMILES[H]/N=C1\N2c3ccccc3[C@@H]3C[C@@H](C(=O)OC)N([C@@H]32)C12CCCCC2
InChIInChI=1S/C19H23N3O2/c1-24-17(23)15-11-13-12-7-3-4-8-14(12)21-16(13)22(15)19(18(21)20)9-5-2-6-10-19/h3-4,7-8,13,15-16,20H,2,5-6,9-11H2,1H3/b20-18-/t13-,15-,16-/m0/s1
InChIKeyDNHPIZQAVYIJAI-XXRVCDDISA-N
MW325.41 g/mol
LogP2.86
Rot. Bonds1

About methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate

methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate (PubChem CID 11738878) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate.

Molecular Properties

Compound Namemethyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate
PubChem CID11738878
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namemethyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate
SMILES[H]/N=C1\N2c3ccccc3[C@@H]3C[C@@H](C(=O)OC)N([C@@H]32)C12CCCCC2
InChIInChI=1S/C19H23N3O2/c1-24-17(23)15-11-13-12-7-3-4-8-14(12)21-16(13)22(15)19(18(21)20)9-5-2-6-10-19/h3-4,7-8,13,15-16,20H,2,5-6,9-11H2,1H3/b20-18-/t13-,15-,16-/m0/s1
InChIKeyDNHPIZQAVYIJAI-XXRVCDDISA-N
XLogP2.86
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate?
The IUPAC name of methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate (CID 11738878) is methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate.
What is the SMILES notation for methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate?
The canonical SMILES for methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate is [H]/N=C1\N2c3ccccc3[C@@H]3C[C@@H](C(=O)OC)N([C@@H]32)C12CCCCC2.
What is the InChIKey of methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate?
The InChIKey is DNHPIZQAVYIJAI-XXRVCDDISA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-17(23)15-11-13-12-7-3-4-8-14(12)21-16(13)22(15)19(18(21)20)9-5-2-6-10-19/h3-4,7-8,13,15-16,20H,2,5-6,9-11H2,1H3/b20-18-/t13-,15-,16-/m0/s1.
What are the key properties of methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate?
methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,10S,14R)-13-iminospiro[1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclohexane]-10-carboxylate is sourced from PubChem (CID 11738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).