7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one

C20H22N4O4 — CID 16675158

IUPAC7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one
SMILESCc1cc2cc3c(cc2n2c(=O)n(CC(=O)N4CCCCC4C)nc12)OCO3
InChIInChI=1S/C20H22N4O4/c1-12-7-14-8-16-17(28-11-27-16)9-15(14)24-19(12)21-23(20(24)26)10-18(25)22-6-4-3-5-13(22)2/h7-9,13H,3-6,10-11H2,1-2H3
InChIKeyBUHIRPLYEQIZIS-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.09
Rot. Bonds2

About 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one

7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one (PubChem CID 16675158) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one.

Molecular Properties

Compound Name7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one
PubChem CID16675158
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one
SMILESCc1cc2cc3c(cc2n2c(=O)n(CC(=O)N4CCCCC4C)nc12)OCO3
InChIInChI=1S/C20H22N4O4/c1-12-7-14-8-16-17(28-11-27-16)9-15(14)24-19(12)21-23(20(24)26)10-18(25)22-6-4-3-5-13(22)2/h7-9,13H,3-6,10-11H2,1-2H3
InChIKeyBUHIRPLYEQIZIS-UHFFFAOYSA-N
XLogP2.09
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)acetate
CID 44820836
1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 3189385
5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 92583928
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 47150555
4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70736527
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 43382384
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
CID 2609523
6,7-dimethyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)quinoxalin-2-one
CID 50760643
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 8659755
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556660
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
ethyl 2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetate
CID 1135876

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one?
The IUPAC name of 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one (CID 16675158) is 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one.
What is the SMILES notation for 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one?
The canonical SMILES for 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one is Cc1cc2cc3c(cc2n2c(=O)n(CC(=O)N4CCCCC4C)nc12)OCO3.
What is the InChIKey of 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one?
The InChIKey is BUHIRPLYEQIZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12-7-14-8-16-17(28-11-27-16)9-15(14)24-19(12)21-23(20(24)26)10-18(25)22-6-4-3-5-13(22)2/h7-9,13H,3-6,10-11H2,1-2H3.
What are the key properties of 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one?
7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one has a molecular weight of 382.42 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-3-one is sourced from PubChem (CID 16675158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).