2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one

C26H32N4O2 — CID 146032434

IUPAC2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=CC3CC(CN4CCCCC34)C21
InChIInChI=1S/C26H32N4O2/c31-24(11-10-23-27-21-8-2-1-7-20(21)26(32)28-23)30-13-5-6-17-14-18-15-19(25(17)30)16-29-12-4-3-9-22(18)29/h1-2,7-8,14,18-19,22,25H,3-6,9-13,15-16H2,(H,27,28,32)
InChIKeyBYQRZZAKUKCZOI-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.28
Rot. Bonds3

About 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one

2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 146032434) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID146032434
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=CC3CC(CN4CCCCC34)C21
InChIInChI=1S/C26H32N4O2/c31-24(11-10-23-27-21-8-2-1-7-20(21)26(32)28-23)30-13-5-6-17-14-18-15-19(25(17)30)16-29-12-4-3-9-22(18)29/h1-2,7-8,14,18-19,22,25H,3-6,9-13,15-16H2,(H,27,28,32)
InChIKeyBYQRZZAKUKCZOI-UHFFFAOYSA-N
XLogP3.28
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137058805
2-[4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135639757
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1H-indol-3-yl)butan-1-one
CID 171157163
(5S)-5-[3-[(1S,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
CID 125430742
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
5-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-phenylimidazolidine-2,4-dione
CID 122169646
1-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1-methylindol-3-yl)butan-1-one
CID 131665243
(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
CID 126417977
4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 154808901
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one (CID 146032434) is 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one is O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=CC3CC(CN4CCCCC34)C21.
What is the InChIKey of 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is BYQRZZAKUKCZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c31-24(11-10-23-27-21-8-2-1-7-20(21)26(32)28-23)30-13-5-6-17-14-18-15-19(25(17)30)16-29-12-4-3-9-22(18)29/h1-2,7-8,14,18-19,22,25H,3-6,9-13,15-16H2,(H,27,28,32).
What are the key properties of 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 432.57 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 146032434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).