[(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate

C22H25NO2 — CID 146390026

IUPAC[(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC4(C1)[C@@H]3[C@H](C2)N4C
InChIInChI=1S/C22H25NO2/c1-3-4-5-7-19(24)25-16-9-8-15-12-18-20-21(17(15)13-16)10-6-11-22(20,14-21)23(18)2/h3-5,7-9,13,18,20H,6,10-12,14H2,1-2H3/b4-3+,7-5+/t18-,20+,21+,22?/m0/s1
InChIKeyHEFCFPBEFHWHAF-VIVSSNFRSA-N
MW335.45 g/mol
LogP3.77
Rot. Bonds3

About [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate

[(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 146390026) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID146390026
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC4(C1)[C@@H]3[C@H](C2)N4C
InChIInChI=1S/C22H25NO2/c1-3-4-5-7-19(24)25-16-9-8-15-12-18-20-21(17(15)13-16)10-6-11-22(20,14-21)23(18)2/h3-5,7-9,13,18,20H,6,10-12,14H2,1-2H3/b4-3+,7-5+/t18-,20+,21+,22?/m0/s1
InChIKeyHEFCFPBEFHWHAF-VIVSSNFRSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate (CID 146390026) is [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC4(C1)[C@@H]3[C@H](C2)N4C.
What is the InChIKey of [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is HEFCFPBEFHWHAF-VIVSSNFRSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-4-5-7-19(24)25-16-9-8-15-12-18-20-21(17(15)13-16)10-6-11-22(20,14-21)23(18)2/h3-5,7-9,13,18,20H,6,10-12,14H2,1-2H3/b4-3+,7-5+/t18-,20+,21+,22?/m0/s1.
What are the key properties of [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate?
[(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 335.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,15S)-10-methyl-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 146390026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).