2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide

C19H20N4O2 — CID 90685711

IUPAC2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide
SMILESCC1CN(c2ccc(C(C)(C)C(N)=O)cc2)C2=Cc3ncnc(c32)O1
InChIInChI=1S/C19H20N4O2/c1-11-9-23(15-8-14-16(15)17(25-11)22-10-21-14)13-6-4-12(5-7-13)19(2,3)18(20)24/h4-8,10-11H,9H2,1-3H3,(H2,20,24)
InChIKeyZAHLKVUOEJAICJ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.34
Rot. Bonds3

About 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide

2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide (PubChem CID 90685711) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide
PubChem CID90685711
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide
SMILESCC1CN(c2ccc(C(C)(C)C(N)=O)cc2)C2=Cc3ncnc(c32)O1
InChIInChI=1S/C19H20N4O2/c1-11-9-23(15-8-14-16(15)17(25-11)22-10-21-14)13-6-4-12(5-7-13)19(2,3)18(20)24/h4-8,10-11H,9H2,1-3H3,(H2,20,24)
InChIKeyZAHLKVUOEJAICJ-UHFFFAOYSA-N
XLogP2.34
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide with MolForge

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Related Compounds

2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
CID 46849764
(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 59440885
(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464454
2-(4-aminophenyl)-2-methylpropanamide;hydrochloride
CID 155973359
(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464417
2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
CID 80555820
(5R)-3-(4-aminophenyl)-5-methyl-1,3-oxazolidin-2-one
CID 59742698
3-(4-hydroxyphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 105446773
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 107220792
4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 67438407
2-(4-aminophenyl)-2-methyl-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide?
The IUPAC name of 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide (CID 90685711) is 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide?
The canonical SMILES for 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide is CC1CN(c2ccc(C(C)(C)C(N)=O)cc2)C2=Cc3ncnc(c32)O1.
What is the InChIKey of 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide?
The InChIKey is ZAHLKVUOEJAICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-11-9-23(15-8-14-16(15)17(25-11)22-10-21-14)13-6-4-12(5-7-13)19(2,3)18(20)24/h4-8,10-11H,9H2,1-3H3,(H2,20,24).
What are the key properties of 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide?
2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide has a molecular weight of 336.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide is sourced from PubChem (CID 90685711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).