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

C26H27NO — CID 139336293

IUPAC(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
SMILESC=C1C=CN2C(=C1)c1cc(-c3ccc(C)cc3)c3c(c1C[C@H]2C(C)C)CCO3
InChIInChI=1S/C26H27NO/c1-16(2)24-15-22-20-10-12-28-26(20)21(19-7-5-17(3)6-8-19)14-23(22)25-13-18(4)9-11-27(24)25/h5-9,11,13-14,16,24H,4,10,12,15H2,1-3H3/t24-/m0/s1
InChIKeyJNPRLXFXTJWJOO-DEOSSOPVSA-N
MW369.51 g/mol
LogP5.90
Rot. Bonds2

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

(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine (PubChem CID 139336293) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-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-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
PubChem CID139336293
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
SMILESC=C1C=CN2C(=C1)c1cc(-c3ccc(C)cc3)c3c(c1C[C@H]2C(C)C)CCO3
InChIInChI=1S/C26H27NO/c1-16(2)24-15-22-20-10-12-28-26(20)21(19-7-5-17(3)6-8-19)14-23(22)25-13-18(4)9-11-27(24)25/h5-9,11,13-14,16,24H,4,10,12,15H2,1-3H3/t24-/m0/s1
InChIKeyJNPRLXFXTJWJOO-DEOSSOPVSA-N
XLogP5.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-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-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine (CID 139336293) is (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-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-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-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine is C=C1C=CN2C(=C1)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-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine?
The InChIKey is JNPRLXFXTJWJOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27NO/c1-16(2)24-15-22-20-10-12-28-26(20)21(19-7-5-17(3)6-8-19)14-23(22)25-13-18(4)9-11-27(24)25/h5-9,11,13-14,16,24H,4,10,12,15H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine?
(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine has a molecular weight of 369.51 g/mol, XLogP of 5.90, 2 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-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine is sourced from PubChem (CID 139336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).