3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol

C29H43NO — CID 163095211

IUPAC3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@]5(CCCO)CC[C@@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1
InChIInChI=1S/C29H43NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h14-15,17,22-23,30-31H,1,6-13,16,18-19H2,2-5H3/t22-,23+,26+,27-,28+,29+/m1/s1
InChIKeyMUCSMWHRTAMSDE-VRCGQOBJSA-N
MW421.67 g/mol
LogP6.64
Rot. Bonds5

About 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol

3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol (PubChem CID 163095211) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol
PubChem CID163095211
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@]5(CCCO)CC[C@@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1
InChIInChI=1S/C29H43NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h14-15,17,22-23,30-31H,1,6-13,16,18-19H2,2-5H3/t22-,23+,26+,27-,28+,29+/m1/s1
InChIKeyMUCSMWHRTAMSDE-VRCGQOBJSA-N
XLogP6.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol with MolForge

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Related Compounds

14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol
CID 162968937
2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol
CID 163066541
2-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-7a-methyl-1,2,3,4,4a,5,6,7-octahydrocyclopenta[b]pyridine
CID 163084295
N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
CID 163020780
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
CID 162835006
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
CID 162829128
CID 162829128
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569
2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
CID 7241891

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol?
The IUPAC name of 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol (CID 163095211) is 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol is C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@]5(CCCO)CC[C@@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1.
What is the InChIKey of 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol?
The InChIKey is MUCSMWHRTAMSDE-VRCGQOBJSA-N. The full InChI is InChI=1S/C29H43NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h14-15,17,22-23,30-31H,1,6-13,16,18-19H2,2-5H3/t22-,23+,26+,27-,28+,29+/m1/s1.
What are the key properties of 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol?
3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol has a molecular weight of 421.67 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol is sourced from PubChem (CID 163095211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).