6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline

C18H22ClN3 — CID 156548073

IUPAC6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline
SMILESC=C1N(CCCC)c2cc3c(Cl)nc(C)nc3cc2C1(C)C
InChIInChI=1S/C18H22ClN3/c1-6-7-8-22-11(2)18(4,5)14-10-15-13(9-16(14)22)17(19)21-12(3)20-15/h9-10H,2,6-8H2,1,3-5H3
InChIKeyLXGOAIRIHVMTJT-UHFFFAOYSA-N
MW315.85 g/mol
LogP5.00
Rot. Bonds3

About 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline

6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline (PubChem CID 156548073) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline.

Molecular Properties

Compound Name6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline
PubChem CID156548073
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline
SMILESC=C1N(CCCC)c2cc3c(Cl)nc(C)nc3cc2C1(C)C
InChIInChI=1S/C18H22ClN3/c1-6-7-8-22-11(2)18(4,5)14-10-15-13(9-16(14)22)17(19)21-12(3)20-15/h9-10H,2,6-8H2,1,3-5H3
InChIKeyLXGOAIRIHVMTJT-UHFFFAOYSA-N
XLogP5.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.85
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-8-ethyl-2,6,6-trimethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537336
6-but-1-en-2-yl-1-butyl-5-chloro-3,3-dimethyl-2-methylideneindole
CID 156547856
N-[(4-chloro-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-8-yl)methyl]-N-methylethenamine
CID 156548171
methyl 4-chloro-2,6,8-trimethyl-7-oxopyrrolo[2,3-g]quinazoline-8-carboxylate
CID 156537420
4-chloro-6,6-bis(fluoromethyl)-2,8-dimethylpyrrolo[3,2-g]quinazolin-7-one
CID 156548085
4-chloro-2,6,8-trimethyl-7-methylidene-8,9-dihydropyrido[2,3-g]quinazoline
CID 156548054
4-chloro-2,6,6,7-tetramethylpyrrolo[3,4-g]quinazolin-8-one
CID 156547674
1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
CID 102412122
6-tert-butyl-4-chloro-N-ethenyl-N-ethyl-2-methylquinazolin-7-amine
CID 156547946
2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 59300912
1-ethyl-7,7-dimethyl-5-pentyl-2-(2-phenylethyl)pyrrolo[2,3-f]benzimidazol-6-one
CID 59300787
4-chloro-2-methylquinazolin-6-amine
CID 124908084

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline?
The IUPAC name of 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline (CID 156548073) is 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline.
What is the SMILES notation for 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline?
The canonical SMILES for 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline is C=C1N(CCCC)c2cc3c(Cl)nc(C)nc3cc2C1(C)C.
What is the InChIKey of 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline?
The InChIKey is LXGOAIRIHVMTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-6-7-8-22-11(2)18(4,5)14-10-15-13(9-16(14)22)17(19)21-12(3)20-15/h9-10H,2,6-8H2,1,3-5H3.
What are the key properties of 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline?
6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline has a molecular weight of 315.85 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-chloro-2,8,8-trimethyl-7-methylidenepyrrolo[2,3-g]quinazoline is sourced from PubChem (CID 156548073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).