2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C27H30N4O6 — CID 170908468

IUPAC2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CC3CC(c4nc5cc(OC)c(OC)cc5c(=O)[nH]4)C3(C)C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C27H30N4O6/c1-27(2)13(8-23-28-17-11-21(36-5)19(34-3)9-14(17)25(32)30-23)7-16(27)24-29-18-12-22(37-6)20(35-4)10-15(18)26(33)31-24/h9-13,16H,7-8H2,1-6H3,(H,28,30,32)(H,29,31,33)
InChIKeyRLXBOFVTNWFSPS-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.57
Rot. Bonds7

About 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 170908468) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID170908468
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CC3CC(c4nc5cc(OC)c(OC)cc5c(=O)[nH]4)C3(C)C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C27H30N4O6/c1-27(2)13(8-23-28-17-11-21(36-5)19(34-3)9-14(17)25(32)30-23)7-16(27)24-29-18-12-22(37-6)20(35-4)10-15(18)26(33)31-24/h9-13,16H,7-8H2,1-6H3,(H,28,30,32)(H,29,31,33)
InChIKeyRLXBOFVTNWFSPS-UHFFFAOYSA-N
XLogP3.57
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136506679
6,7-dimethoxy-2-piperidin-4-yl-3H-quinazolin-4-one
CID 135853225
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135894270
6,7-dimethoxy-2-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 136793213
2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
2-(6,7-diethoxy-4-oxo-3H-quinazolin-2-yl)acetic acid
CID 135443739
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 170908468) is 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CC3CC(c4nc5cc(OC)c(OC)cc5c(=O)[nH]4)C3(C)C)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is RLXBOFVTNWFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-27(2)13(8-23-28-17-11-21(36-5)19(34-3)9-14(17)25(32)30-23)7-16(27)24-29-18-12-22(37-6)20(35-4)10-15(18)26(33)31-24/h9-13,16H,7-8H2,1-6H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 506.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 170908468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).