7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline

C29H36N2 — CID 163394063

IUPAC7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline
SMILESC=C1C(CC)=C([C@@](C)(CC)C(=C)C)C=C2c3nc4cc(C)c(C)cc4c(CC)c3CN12
InChIInChI=1S/C29H36N2/c1-10-21-20(8)31-16-24-22(11-2)23-13-18(6)19(7)14-26(23)30-28(24)27(31)15-25(21)29(9,12-3)17(4)5/h13-15H,4,8,10-12,16H2,1-3,5-7,9H3/t29-/m0/s1
InChIKeyCZXHFBPQYMMRJW-LJAQVGFWSA-N
MW412.62 g/mol
LogP7.80
Rot. Bonds5

About 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline

7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline (PubChem CID 163394063) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline.

Molecular Properties

Compound Name7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline
PubChem CID163394063
Molecular FormulaC29H36N2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline
SMILESC=C1C(CC)=C([C@@](C)(CC)C(=C)C)C=C2c3nc4cc(C)c(C)cc4c(CC)c3CN12
InChIInChI=1S/C29H36N2/c1-10-21-20(8)31-16-24-22(11-2)23-13-18(6)19(7)14-26(23)30-28(24)27(31)15-25(21)29(9,12-3)17(4)5/h13-15H,4,8,10-12,16H2,1-3,5-7,9H3/t29-/m0/s1
InChIKeyCZXHFBPQYMMRJW-LJAQVGFWSA-N
XLogP7.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline?
The IUPAC name of 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline (CID 163394063) is 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline.
What is the SMILES notation for 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline?
The canonical SMILES for 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline is C=C1C(CC)=C([C@@](C)(CC)C(=C)C)C=C2c3nc4cc(C)c(C)cc4c(CC)c3CN12.
What is the InChIKey of 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline?
The InChIKey is CZXHFBPQYMMRJW-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36N2/c1-10-21-20(8)31-16-24-22(11-2)23-13-18(6)19(7)14-26(23)30-28(24)27(31)15-25(21)29(9,12-3)17(4)5/h13-15H,4,8,10-12,16H2,1-3,5-7,9H3/t29-/m0/s1.
What are the key properties of 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline?
7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline has a molecular weight of 412.62 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline is sourced from PubChem (CID 163394063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).