15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene

C31H35N — CID 143809151

IUPAC15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene
SMILESC=CC12CC1c1cc(C)ccc1-c1c(C3CCCCC3)c3ccc(C(=C)CC)cc3n1C2
InChIInChI=1S/C31H35N/c1-5-21(4)23-13-15-25-28(17-23)32-19-31(6-2)18-27(31)26-16-20(3)12-14-24(26)30(32)29(25)22-10-8-7-9-11-22/h6,12-17,22,27H,2,4-5,7-11,18-19H2,1,3H3
InChIKeyDGTDFCLBQDHXQA-UHFFFAOYSA-N
MW421.63 g/mol
LogP8.76
Rot. Bonds4

About 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene

15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene (PubChem CID 143809151) has the molecular formula C31H35N and a molecular weight of 421.63 g/mol. Its IUPAC name is 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene.

Molecular Properties

Compound Name15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene
PubChem CID143809151
Molecular FormulaC31H35N
Molecular Weight421.63 g/mol
Exact Mass421.28
IUPAC Name15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene
SMILESC=CC12CC1c1cc(C)ccc1-c1c(C3CCCCC3)c3ccc(C(=C)CC)cc3n1C2
InChIInChI=1S/C31H35N/c1-5-21(4)23-13-15-25-28(17-23)32-19-31(6-2)18-27(31)26-16-20(3)12-14-24(26)30(32)29(25)22-10-8-7-9-11-22/h6,12-17,22,27H,2,4-5,7-11,18-19H2,1,3H3
InChIKeyDGTDFCLBQDHXQA-UHFFFAOYSA-N
XLogP8.76
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene?
The IUPAC name of 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene (CID 143809151) is 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene.
What is the SMILES notation for 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene?
The canonical SMILES for 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene is C=CC12CC1c1cc(C)ccc1-c1c(C3CCCCC3)c3ccc(C(=C)CC)cc3n1C2.
What is the InChIKey of 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene?
The InChIKey is DGTDFCLBQDHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N/c1-5-21(4)23-13-15-25-28(17-23)32-19-31(6-2)18-27(31)26-16-20(3)12-14-24(26)30(32)29(25)22-10-8-7-9-11-22/h6,12-17,22,27H,2,4-5,7-11,18-19H2,1,3H3.
What are the key properties of 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene?
15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene has a molecular weight of 421.63 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-but-1-en-2-yl-19-cyclohexyl-10-ethenyl-5-methyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene is sourced from PubChem (CID 143809151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).