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

C27H34N4O2 — CID 135639757

IUPAC2-[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
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C27H34N4O2/c32-25(12-5-11-24-28-22-9-2-1-8-21(22)27(33)29-24)31-14-6-7-18-15-19-16-20(26(18)31)17-30-13-4-3-10-23(19)30/h1-2,8-9,15,19-20,23,26H,3-7,10-14,16-17H2,(H,28,29,33)/t19-,20-,23+,26+/m0/s1
InChIKeyUMQHKUNKYFBVNO-KCPSDCJVSA-N
MW446.60 g/mol
LogP3.67
Rot. Bonds4

About 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

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 (PubChem CID 135639757) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135639757
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[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
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C27H34N4O2/c32-25(12-5-11-24-28-22-9-2-1-8-21(22)27(33)29-24)31-14-6-7-18-15-19-16-20(26(18)31)17-30-13-4-3-10-23(19)30/h1-2,8-9,15,19-20,23,26H,3-7,10-14,16-17H2,(H,28,29,33)/t19-,20-,23+,26+/m0/s1
InChIKeyUMQHKUNKYFBVNO-KCPSDCJVSA-N
XLogP3.67
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
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
(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
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is UMQHKUNKYFBVNO-KCPSDCJVSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-25(12-5-11-24-28-22-9-2-1-8-21(22)27(33)29-24)31-14-6-7-18-15-19-16-20(26(18)31)17-30-13-4-3-10-23(19)30/h1-2,8-9,15,19-20,23,26H,3-7,10-14,16-17H2,(H,28,29,33)/t19-,20-,23+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.60 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135639757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).