lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide

C33H39LiN4O9 — CID 158566763

IUPAClithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
SMILESCOC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.O=C(O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.[Li+].[OH-]
InChIInChI=1S/C17H20N2O4.C16H18N2O4.Li.H2O/c1-23-16(21)12-8-6-11(7-9-12)10-19-15(20)13-4-2-3-5-14(13)18-17(19)22;19-14-12-3-1-2-4-13(12)17-16(22)18(14)9-10-5-7-11(8-6-10)15(20)21;;/h2-5,11-12H,6-10H2,1H3,(H,18,22);1-4,10-11H,5-9H2,(H,17,22)(H,20,21);;1H2/q;;+1;/p-1
InChIKeyHROQMPFNOOWXFK-UHFFFAOYSA-M
MW642.64 g/mol
LogP0.08
Rot. Bonds6

About lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide

lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide (PubChem CID 158566763) has the molecular formula C33H39LiN4O9 and a molecular weight of 642.64 g/mol. Its IUPAC name is lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
PubChem CID158566763
Molecular FormulaC33H39LiN4O9
Molecular Weight642.64 g/mol
Exact Mass642.29
IUPAC Namelithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
SMILESCOC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.O=C(O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.[Li+].[OH-]
InChIInChI=1S/C17H20N2O4.C16H18N2O4.Li.H2O/c1-23-16(21)12-8-6-11(7-9-12)10-19-15(20)13-4-2-3-5-14(13)18-17(19)22;19-14-12-3-1-2-4-13(12)17-16(22)18(14)9-10-5-7-11(8-6-10)15(20)21;;/h2-5,11-12H,6-10H2,1H3,(H,18,22);1-4,10-11H,5-9H2,(H,17,22)(H,20,21);;1H2/q;;+1;/p-1
InChIKeyHROQMPFNOOWXFK-UHFFFAOYSA-M
XLogP0.08
TPSA203.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.64
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
CID 39354221
N-(4-acetamidophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4907682
methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
CID 171138518
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
CID 22588201
N-(2,4-difluorophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4911578
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 4911387
tert-butyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 121374314
3-[[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
CID 39314217
4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4970112
ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 15995417
3-[(3-hydroxycyclohexyl)methyl]-1H-quinazoline-2,4-dione
CID 111466203
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
CID 15996888

Frequently Asked Questions

What is the IUPAC name of lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide?
The IUPAC name of lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide (CID 158566763) is lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide?
The canonical SMILES for lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide is COC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.O=C(O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.[Li+].[OH-].
What is the InChIKey of lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide?
The InChIKey is HROQMPFNOOWXFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N2O4.C16H18N2O4.Li.H2O/c1-23-16(21)12-8-6-11(7-9-12)10-19-15(20)13-4-2-3-5-14(13)18-17(19)22;19-14-12-3-1-2-4-13(12)17-16(22)18(14)9-10-5-7-11(8-6-10)15(20)21;;/h2-5,11-12H,6-10H2,1H3,(H,18,22);1-4,10-11H,5-9H2,(H,17,22)(H,20,21);;1H2/q;;+1;/p-1.
What are the key properties of lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide?
lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide has a molecular weight of 642.64 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide is sourced from PubChem (CID 158566763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).