(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine

C29H31NO — CID 139336290

IUPAC(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
SMILESC=C(C)C1=CN2C(=CC1=C)c1cc(-c3ccc(C)cc3)c3c(c1C[C@H]2C(C)C)CCO3
InChIInChI=1S/C29H31NO/c1-17(2)26-16-30-27(18(3)4)15-24-22-11-12-31-29(22)23(21-9-7-19(5)8-10-21)14-25(24)28(30)13-20(26)6/h7-10,13-14,16,18,27H,1,6,11-12,15H2,2-5H3/t27-/m0/s1
InChIKeyZRVUJQMRAQBCDM-MHZLTWQESA-N
MW409.57 g/mol
LogP6.85
Rot. Bonds3

About (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine

(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine (PubChem CID 139336290) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine.

Molecular Properties

Compound Name(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
PubChem CID139336290
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
SMILESC=C(C)C1=CN2C(=CC1=C)c1cc(-c3ccc(C)cc3)c3c(c1C[C@H]2C(C)C)CCO3
InChIInChI=1S/C29H31NO/c1-17(2)26-16-30-27(18(3)4)15-24-22-11-12-31-29(22)23(21-9-7-19(5)8-10-21)14-25(24)28(30)13-20(26)6/h7-10,13-14,16,18,27H,1,6,11-12,15H2,2-5H3/t27-/m0/s1
InChIKeyZRVUJQMRAQBCDM-MHZLTWQESA-N
XLogP6.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine with MolForge

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Related Compounds

(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
CID 139336293
5-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran;propane
CID 142100880
ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
CID 162685501
5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685715
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid
CID 156741221
7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 23543625
5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685580
(7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
CID 163803085
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
4-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-2,3-dihydrobenzo[g][1]benzofuran
CID 166443823
7,12-dimethyl-4-methylidene-3-prop-1-en-2-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene
CID 143226772

Frequently Asked Questions

What is the IUPAC name of (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine?
The IUPAC name of (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine (CID 139336290) is (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine.
What is the SMILES notation for (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine?
The canonical SMILES for (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine is C=C(C)C1=CN2C(=CC1=C)c1cc(-c3ccc(C)cc3)c3c(c1C[C@H]2C(C)C)CCO3.
What is the InChIKey of (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine?
The InChIKey is ZRVUJQMRAQBCDM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31NO/c1-17(2)26-16-30-27(18(3)4)15-24-22-11-12-31-29(22)23(21-9-7-19(5)8-10-21)14-25(24)28(30)13-20(26)6/h7-10,13-14,16,18,27H,1,6,11-12,15H2,2-5H3/t27-/m0/s1.
What are the key properties of (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine?
(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine has a molecular weight of 409.57 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine is sourced from PubChem (CID 139336290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).