3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene

C29H25N3O — CID 166972586

IUPAC3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
SMILESC=CCC1N=C(C=C)c2ccccc2C1C1N=C(C)c2ccc3c(oc4nc(C)ccc43)c21
InChIInChI=1S/C29H25N3O/c1-5-9-24-25(20-11-8-7-10-19(20)23(6-2)32-24)27-26-18(17(4)31-27)14-15-21-22-13-12-16(3)30-29(22)33-28(21)26/h5-8,10-15,24-25,27H,1-2,9H2,3-4H3
InChIKeyHSFZIXFATIQIDX-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.87
Rot. Bonds4

About 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene

3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene (PubChem CID 166972586) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
PubChem CID166972586
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
SMILESC=CCC1N=C(C=C)c2ccccc2C1C1N=C(C)c2ccc3c(oc4nc(C)ccc43)c21
InChIInChI=1S/C29H25N3O/c1-5-9-24-25(20-11-8-7-10-19(20)23(6-2)32-24)27-26-18(17(4)31-27)14-15-21-22-13-12-16(3)30-29(22)33-28(21)26/h5-8,10-15,24-25,27H,1-2,9H2,3-4H3
InChIKeyHSFZIXFATIQIDX-UHFFFAOYSA-N
XLogP6.87
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene with MolForge

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Related Compounds

9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170188593
11-ethenyl-16,21,24-trimethyl-14-methylidene-26-oxa-12,15,28-triazahexacyclo[15.11.0.04,13.05,10.019,27.020,25]octacosa-1(17),5,7,9,11,15,18,20,22,24,27-undecaene
CID 167249652
2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridin-7-amine
CID 176956277
8-(2,3-dimethylthieno[2,3-b]pyridin-6-yl)-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 168828426
2-methyl-8-(3-pyridin-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 140760585
[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-pyridinyl]-phenyl-(6-phenyl-2-pyridinyl)borane
CID 140742144
2-methyl-8-[4-(4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778940
2,7-dimethyl-8-(2-methyl-1-azabicyclo[2.2.1]heptan-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 162295338
[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane
CID 174080385
8-(1-benzylbenzimidazol-2-yl)-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 156667552
8-(4-benzyl-2-pyridinyl)-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 162707390
(17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane
CID 174115633

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
The IUPAC name of 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene (CID 166972586) is 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene.
What is the SMILES notation for 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
The canonical SMILES for 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene is C=CCC1N=C(C=C)c2ccccc2C1C1N=C(C)c2ccc3c(oc4nc(C)ccc43)c21.
What is the InChIKey of 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
The InChIKey is HSFZIXFATIQIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-5-9-24-25(20-11-8-7-10-19(20)23(6-2)32-24)27-26-18(17(4)31-27)14-15-21-22-13-12-16(3)30-29(22)33-28(21)26/h5-8,10-15,24-25,27H,1-2,9H2,3-4H3.
What are the key properties of 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene has a molecular weight of 431.54 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene is sourced from PubChem (CID 166972586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).