methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid

C45H56N10O7 — CID 158124837

IUPACmethane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
SMILESC.Cn1ccnc1C(=O)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1.Cn1ccnc1C(=O)C1CCNCC1.O=C(O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H25N5O3.C12H12N2O3.C10H15N3O.CH4/c1-26-14-11-23-21(26)20(29)15-9-12-27(13-10-15)19(28)8-4-7-18-24-17-6-3-2-5-16(17)22(30)25-18;15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10;1-13-7-6-12-10(13)9(14)8-2-4-11-5-3-8;/h2-3,5-6,11,14-15H,4,7-10,12-13H2,1H3,(H,24,25,30);1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17);6-8,11H,2-5H2,1H3;1H4
InChIKeyFSAQUHLBGRCYBX-UHFFFAOYSA-N
MW849.01 g/mol
LogP4.67
Rot. Bonds12

About methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid

methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid (PubChem CID 158124837) has the molecular formula C45H56N10O7 and a molecular weight of 849.01 g/mol. Its IUPAC name is methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid.

Molecular Properties

Compound Namemethane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
PubChem CID158124837
Molecular FormulaC45H56N10O7
Molecular Weight849.01 g/mol
Exact Mass848.43
IUPAC Namemethane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
SMILESC.Cn1ccnc1C(=O)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1.Cn1ccnc1C(=O)C1CCNCC1.O=C(O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H25N5O3.C12H12N2O3.C10H15N3O.CH4/c1-26-14-11-23-21(26)20(29)15-9-12-27(13-10-15)19(28)8-4-7-18-24-17-6-3-2-5-16(17)22(30)25-18;15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10;1-13-7-6-12-10(13)9(14)8-2-4-11-5-3-8;/h2-3,5-6,11,14-15H,4,7-10,12-13H2,1H3,(H,24,25,30);1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17);6-8,11H,2-5H2,1H3;1H4
InChIKeyFSAQUHLBGRCYBX-UHFFFAOYSA-N
XLogP4.67
TPSA230.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.01
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 137218698
1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
CID 161439693
1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-N-phenylpiperidine-3-carboxamide
CID 137316079
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398190
(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 136727271
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155

Frequently Asked Questions

What is the IUPAC name of methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid?
The IUPAC name of methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid (CID 158124837) is methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid.
What is the SMILES notation for methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid?
The canonical SMILES for methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid is C.Cn1ccnc1C(=O)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1.Cn1ccnc1C(=O)C1CCNCC1.O=C(O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid?
The InChIKey is FSAQUHLBGRCYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.C12H12N2O3.C10H15N3O.CH4/c1-26-14-11-23-21(26)20(29)15-9-12-27(13-10-15)19(28)8-4-7-18-24-17-6-3-2-5-16(17)22(30)25-18;15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10;1-13-7-6-12-10(13)9(14)8-2-4-11-5-3-8;/h2-3,5-6,11,14-15H,4,7-10,12-13H2,1H3,(H,24,25,30);1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17);6-8,11H,2-5H2,1H3;1H4.
What are the key properties of methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid?
methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid has a molecular weight of 849.01 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid is sourced from PubChem (CID 158124837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).