4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide

C25H30N4O3 — CID 92701310

IUPAC4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide
SMILESCCc1nn(CCCC(=O)N[C@H](C)CCc2ccccc2)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C25H30N4O3/c1-4-23-27-28(25(31)21-16-22-20(29(21)23)15-18(3)32-22)14-8-11-24(30)26-17(2)12-13-19-9-6-5-7-10-19/h5-7,9-10,15-17H,4,8,11-14H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeySHOVPKJSLOFNKP-QGZVFWFLSA-N
MW434.54 g/mol
LogP4.03
Rot. Bonds9

About 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide

4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide (PubChem CID 92701310) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide.

Molecular Properties

Compound Name4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide
PubChem CID92701310
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide
SMILESCCc1nn(CCCC(=O)N[C@H](C)CCc2ccccc2)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C25H30N4O3/c1-4-23-27-28(25(31)21-16-22-20(29(21)23)15-18(3)32-22)14-8-11-24(30)26-17(2)12-13-19-9-6-5-7-10-19/h5-7,9-10,15-17H,4,8,11-14H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeySHOVPKJSLOFNKP-QGZVFWFLSA-N
XLogP4.03
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20884130
4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 20884126
4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)butanamide
CID 20884109
2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)butanamide
CID 20884078
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7105736
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 22514476
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylacetamide
CID 16674686
N-(4-phenylbutan-2-yl)-3-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324573
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 92701287

Frequently Asked Questions

What is the IUPAC name of 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide?
The IUPAC name of 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide (CID 92701310) is 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide.
What is the SMILES notation for 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide?
The canonical SMILES for 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide is CCc1nn(CCCC(=O)N[C@H](C)CCc2ccccc2)c(=O)c2cc3oc(C)cc3n12.
What is the InChIKey of 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide?
The InChIKey is SHOVPKJSLOFNKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-23-27-28(25(31)21-16-22-20(29(21)23)15-18(3)32-22)14-8-11-24(30)26-17(2)12-13-19-9-6-5-7-10-19/h5-7,9-10,15-17H,4,8,11-14H2,1-3H3,(H,26,30)/t17-/m1/s1.
What are the key properties of 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide?
4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide has a molecular weight of 434.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide is sourced from PubChem (CID 92701310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).