2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone

C40H44N12O4 — CID 160595594

IUPAC2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CC[C@@H](C)[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)on1.Cc1cc(CC(=O)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)on1
InChIInChI=1S/2C20H22N6O2/c2*1-12-4-6-25(18(27)8-15-7-13(2)24-28-15)11-16(12)20-23-10-14-9-22-19-17(26(14)20)3-5-21-19/h2*3,5,7,9-10,12,16,21H,4,6,8,11H2,1-2H3/t2*12-,16+/m10/s1
InChIKeyRDOWRNKJFKWDJR-IOYVGWOJSA-N
MW756.87 g/mol
LogP5.40
Rot. Bonds6

About 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone

2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone (PubChem CID 160595594) has the molecular formula C40H44N12O4 and a molecular weight of 756.87 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone
PubChem CID160595594
Molecular FormulaC40H44N12O4
Molecular Weight756.87 g/mol
Exact Mass756.36
IUPAC Name2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CC[C@@H](C)[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)on1.Cc1cc(CC(=O)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)on1
InChIInChI=1S/2C20H22N6O2/c2*1-12-4-6-25(18(27)8-15-7-13(2)24-28-15)11-16(12)20-23-10-14-9-22-19-17(26(14)20)3-5-21-19/h2*3,5,7,9-10,12,16,21H,4,6,8,11H2,1-2H3/t2*12-,16+/m10/s1
InChIKeyRDOWRNKJFKWDJR-IOYVGWOJSA-N
XLogP5.40
TPSA184.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone (CID 160595594) is 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone is Cc1cc(CC(=O)N2CC[C@@H](C)[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)on1.Cc1cc(CC(=O)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)on1.
What is the InChIKey of 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
The InChIKey is RDOWRNKJFKWDJR-IOYVGWOJSA-N. The full InChI is InChI=1S/2C20H22N6O2/c2*1-12-4-6-25(18(27)8-15-7-13(2)24-28-15)11-16(12)20-23-10-14-9-22-19-17(26(14)20)3-5-21-19/h2*3,5,7,9-10,12,16,21H,4,6,8,11H2,1-2H3/t2*12-,16+/m10/s1.
What are the key properties of 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone has a molecular weight of 756.87 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2-oxazol-5-yl)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone;2-(3-methyl-1,2-oxazol-5-yl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 160595594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).