5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione

C68H78N14O10 — CID 158452820

IUPAC5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
SMILESC=C1CC[C@](C)(n2c(C)nc3cccc(CC)c3c2=O)C(=O)N1.C=C1CC[C@](C)(n2c(C)nc3cccc(CN)c3c2=O)C(=O)N1.CCc1cccc2nc(C)n([C@]3(C)CCC(=O)NC3=O)c(=O)c12.Cc1nc2cccc(CN)c2c(=O)n1[C@]1(C)CCC(=O)NC1=O
InChIInChI=1S/C18H21N3O2.C17H20N4O2.C17H19N3O3.C16H18N4O3/c1-5-13-7-6-8-14-15(13)16(22)21(12(3)20-14)18(4)10-9-11(2)19-17(18)23;1-10-7-8-17(3,16(23)19-10)21-11(2)20-13-6-4-5-12(9-18)14(13)15(21)22;1-4-11-6-5-7-12-14(11)15(22)20(10(2)18-12)17(3)9-8-13(21)19-16(17)23;1-9-18-11-5-3-4-10(8-17)13(11)14(22)20(9)16(2)7-6-12(21)19-15(16)23/h6-8H,2,5,9-10H2,1,3-4H3,(H,19,23);4-6H,1,7-9,18H2,2-3H3,(H,19,23);5-7H,4,8-9H2,1-3H3,(H,19,21,23);3-5H,6-8,17H2,1-2H3,(H,19,21,23)/t18-;2*17-;16-/m0011/s1
InChIKeyHEEZUGTYVWHSJQ-FCRCRTQQSA-N
MW1251.46 g/mol
LogP5.44
Rot. Bonds8

About 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione

5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione (PubChem CID 158452820) has the molecular formula C68H78N14O10 and a molecular weight of 1251.46 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
PubChem CID158452820
Molecular FormulaC68H78N14O10
Molecular Weight1251.46 g/mol
Exact Mass1250.60
IUPAC Name5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
SMILESC=C1CC[C@](C)(n2c(C)nc3cccc(CC)c3c2=O)C(=O)N1.C=C1CC[C@](C)(n2c(C)nc3cccc(CN)c3c2=O)C(=O)N1.CCc1cccc2nc(C)n([C@]3(C)CCC(=O)NC3=O)c(=O)c12.Cc1nc2cccc(CN)c2c(=O)n1[C@]1(C)CCC(=O)NC1=O
InChIInChI=1S/C18H21N3O2.C17H20N4O2.C17H19N3O3.C16H18N4O3/c1-5-13-7-6-8-14-15(13)16(22)21(12(3)20-14)18(4)10-9-11(2)19-17(18)23;1-10-7-8-17(3,16(23)19-10)21-11(2)20-13-6-4-5-12(9-18)14(13)15(21)22;1-4-11-6-5-7-12-14(11)15(22)20(10(2)18-12)17(3)9-8-13(21)19-16(17)23;1-9-18-11-5-3-4-10(8-17)13(11)14(22)20(9)16(2)7-6-12(21)19-15(16)23/h6-8H,2,5,9-10H2,1,3-4H3,(H,19,23);4-6H,1,7-9,18H2,2-3H3,(H,19,23);5-7H,4,8-9H2,1-3H3,(H,19,21,23);3-5H,6-8,17H2,1-2H3,(H,19,21,23)/t18-;2*17-;16-/m0011/s1
InChIKeyHEEZUGTYVWHSJQ-FCRCRTQQSA-N
XLogP5.44
TPSA342.14 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.46
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione?
The IUPAC name of 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione (CID 158452820) is 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione.
What is the SMILES notation for 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione?
The canonical SMILES for 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione is C=C1CC[C@](C)(n2c(C)nc3cccc(CC)c3c2=O)C(=O)N1.C=C1CC[C@](C)(n2c(C)nc3cccc(CN)c3c2=O)C(=O)N1.CCc1cccc2nc(C)n([C@]3(C)CCC(=O)NC3=O)c(=O)c12.Cc1nc2cccc(CN)c2c(=O)n1[C@]1(C)CCC(=O)NC1=O.
What is the InChIKey of 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione?
The InChIKey is HEEZUGTYVWHSJQ-FCRCRTQQSA-N. The full InChI is InChI=1S/C18H21N3O2.C17H20N4O2.C17H19N3O3.C16H18N4O3/c1-5-13-7-6-8-14-15(13)16(22)21(12(3)20-14)18(4)10-9-11(2)19-17(18)23;1-10-7-8-17(3,16(23)19-10)21-11(2)20-13-6-4-5-12(9-18)14(13)15(21)22;1-4-11-6-5-7-12-14(11)15(22)20(10(2)18-12)17(3)9-8-13(21)19-16(17)23;1-9-18-11-5-3-4-10(8-17)13(11)14(22)20(9)16(2)7-6-12(21)19-15(16)23/h6-8H,2,5,9-10H2,1,3-4H3,(H,19,23);4-6H,1,7-9,18H2,2-3H3,(H,19,23);5-7H,4,8-9H2,1-3H3,(H,19,21,23);3-5H,6-8,17H2,1-2H3,(H,19,21,23)/t18-;2*17-;16-/m0011/s1.
What are the key properties of 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione?
5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione has a molecular weight of 1251.46 g/mol, XLogP of 5.44, 8 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 158452820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).