methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate

C23H31N3O5 — CID 171138518

IUPACmethyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C23H31N3O5/c1-14(2)12-19(22(29)31-3)24-20(27)16-10-8-15(9-11-16)13-26-21(28)17-6-4-5-7-18(17)25-23(26)30/h4-7,14-16,19H,8-13H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyPFOBDPJVWPMEPM-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.20
Rot. Bonds7

About methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate

methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate (PubChem CID 171138518) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
PubChem CID171138518
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C23H31N3O5/c1-14(2)12-19(22(29)31-3)24-20(27)16-10-8-15(9-11-16)13-26-21(28)17-6-4-5-7-18(17)25-23(26)30/h4-7,14-16,19H,8-13H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyPFOBDPJVWPMEPM-UHFFFAOYSA-N
XLogP2.20
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate with MolForge

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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
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
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
CID 22588201
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
CID 15996888
2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 46924663
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 4911387
N-(2,4-difluorophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4911578
(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40944039
ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate
CID 94104609
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
tert-butyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 121374314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate (CID 171138518) is methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate?
The InChIKey is PFOBDPJVWPMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-14(2)12-19(22(29)31-3)24-20(27)16-10-8-15(9-11-16)13-26-21(28)17-6-4-5-7-18(17)25-23(26)30/h4-7,14-16,19H,8-13H2,1-3H3,(H,24,27)(H,25,30).
What are the key properties of methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate?
methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate has a molecular weight of 429.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 171138518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).