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

C27H33NO3 — CID 146390037

IUPAC[(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
SMILESCC(C)=C/C=C/C(=O)Oc1ccc2c(c1)[C@]13CCCC4(C1)N(CC1CCC1)[C@H](C2)[C@]43O
InChIInChI=1S/C27H33NO3/c1-18(2)6-3-9-24(29)31-21-11-10-20-14-23-27(30)25(22(20)15-21)12-5-13-26(27,17-25)28(23)16-19-7-4-8-19/h3,6,9-11,15,19,23,30H,4-5,7-8,12-14,16-17H2,1-2H3/b9-3+/t23-,25+,26?,27-/m1/s1
InChIKeyAKGMALYJQIKZQC-ZPUFOMGDSA-N
MW419.57 g/mol
LogP4.45
Rot. Bonds5

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

[(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate (PubChem CID 146390037) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
PubChem CID146390037
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name[(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
SMILESCC(C)=C/C=C/C(=O)Oc1ccc2c(c1)[C@]13CCCC4(C1)N(CC1CCC1)[C@H](C2)[C@]43O
InChIInChI=1S/C27H33NO3/c1-18(2)6-3-9-24(29)31-21-11-10-20-14-23-27(30)25(22(20)15-21)12-5-13-26(27,17-25)28(23)16-19-7-4-8-19/h3,6,9-11,15,19,23,30H,4-5,7-8,12-14,16-17H2,1-2H3/b9-3+/t23-,25+,26?,27-/m1/s1
InChIKeyAKGMALYJQIKZQC-ZPUFOMGDSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate with MolForge

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Related Compounds

[10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
CID 149021389
[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate
CID 44586943
[6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate
CID 146390034
[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride
CID 44586942
[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-phenylphenyl)acetate
CID 44586890
[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate
CID 146389958
[(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate
CID 146389961
[(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
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?
The IUPAC name of [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate (CID 146390037) is [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate.
What is the SMILES notation for [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?
The canonical SMILES for [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate is CC(C)=C/C=C/C(=O)Oc1ccc2c(c1)[C@]13CCCC4(C1)N(CC1CCC1)[C@H](C2)[C@]43O.
What is the InChIKey of [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?
The InChIKey is AKGMALYJQIKZQC-ZPUFOMGDSA-N. The full InChI is InChI=1S/C27H33NO3/c1-18(2)6-3-9-24(29)31-21-11-10-20-14-23-27(30)25(22(20)15-21)12-5-13-26(27,17-25)28(23)16-19-7-4-8-19/h3,6,9-11,15,19,23,30H,4-5,7-8,12-14,16-17H2,1-2H3/b9-3+/t23-,25+,26?,27-/m1/s1.
What are the key properties of [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?
[(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate has a molecular weight of 419.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,15S)-10-(cyclobutylmethyl)-15-hydroxy-10-azapentacyclo[7.5.1.11,11.02,7.011,15]hexadeca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 146390037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).