2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline

C33H40N4 — CID 145019517

IUPAC2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline
SMILESCC1=NC(C)(C)c2ccc(-c3ccc(/C(C)=C/C=C/C4CN=C(C)N4)c4c3CC3(CCCC3)C4)cc2N1
InChIInChI=1S/C33H40N4/c1-21(9-8-10-25-20-34-22(2)35-25)26-12-13-27(29-19-33(18-28(26)29)15-6-7-16-33)24-11-14-30-31(17-24)36-23(3)37-32(30,4)5/h8-14,17,25H,6-7,15-16,18-20H2,1-5H3,(H,34,35)(H,36,37)/b10-8+,21-9+
InChIKeyUKLKQFZEFXMIKI-UUYQRNOUSA-N
MW492.71 g/mol
LogP7.44
Rot. Bonds4

About 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline

2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline (PubChem CID 145019517) has the molecular formula C33H40N4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline.

Molecular Properties

Compound Name2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline
PubChem CID145019517
Molecular FormulaC33H40N4
Molecular Weight492.71 g/mol
Exact Mass492.33
IUPAC Name2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline
SMILESCC1=NC(C)(C)c2ccc(-c3ccc(/C(C)=C/C=C/C4CN=C(C)N4)c4c3CC3(CCCC3)C4)cc2N1
InChIInChI=1S/C33H40N4/c1-21(9-8-10-25-20-34-22(2)35-25)26-12-13-27(29-19-33(18-28(26)29)15-6-7-16-33)24-11-14-30-31(17-24)36-23(3)37-32(30,4)5/h8-14,17,25H,6-7,15-16,18-20H2,1-5H3,(H,34,35)(H,36,37)/b10-8+,21-9+
InChIKeyUKLKQFZEFXMIKI-UUYQRNOUSA-N
XLogP7.44
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline?
The IUPAC name of 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline (CID 145019517) is 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline.
What is the SMILES notation for 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline?
The canonical SMILES for 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline is CC1=NC(C)(C)c2ccc(-c3ccc(/C(C)=C/C=C/C4CN=C(C)N4)c4c3CC3(CCCC3)C4)cc2N1.
What is the InChIKey of 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline?
The InChIKey is UKLKQFZEFXMIKI-UUYQRNOUSA-N. The full InChI is InChI=1S/C33H40N4/c1-21(9-8-10-25-20-34-22(2)35-25)26-12-13-27(29-19-33(18-28(26)29)15-6-7-16-33)24-11-14-30-31(17-24)36-23(3)37-32(30,4)5/h8-14,17,25H,6-7,15-16,18-20H2,1-5H3,(H,34,35)(H,36,37)/b10-8+,21-9+.
What are the key properties of 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline?
2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline has a molecular weight of 492.71 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline is sourced from PubChem (CID 145019517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).