2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide

C17H22N6O2 — CID 59291927

IUPAC2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide
SMILESCOCC(=O)Nc1[nH]n([C@H]2CNCC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C17H22N6O2/c1-10-3-5-18-8-13(10)23-15-11-4-6-19-16(11)20-7-12(15)17(22-23)21-14(24)9-25-2/h4,6-7,10,13,18,22H,3,5,8-9H2,1-2H3,(H,21,24)/t10-,13+/m1/s1
InChIKeyIFRJECIXLMOCSR-MFKMUULPSA-N
MW342.40 g/mol
LogP1.67
Rot. Bonds4

About 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide

2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide (PubChem CID 59291927) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide
PubChem CID59291927
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide
SMILESCOCC(=O)Nc1[nH]n([C@H]2CNCC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C17H22N6O2/c1-10-3-5-18-8-13(10)23-15-11-4-6-19-16(11)20-7-12(15)17(22-23)21-14(24)9-25-2/h4,6-7,10,13,18,22H,3,5,8-9H2,1-2H3,(H,21,24)/t10-,13+/m1/s1
InChIKeyIFRJECIXLMOCSR-MFKMUULPSA-N
XLogP1.67
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
The IUPAC name of 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide (CID 59291927) is 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide is COCC(=O)Nc1[nH]n([C@H]2CNCC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
The InChIKey is IFRJECIXLMOCSR-MFKMUULPSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-10-3-5-18-8-13(10)23-15-11-4-6-19-16(11)20-7-12(15)17(22-23)21-14(24)9-25-2/h4,6-7,10,13,18,22H,3,5,8-9H2,1-2H3,(H,21,24)/t10-,13+/m1/s1.
What are the key properties of 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide has a molecular weight of 342.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide is sourced from PubChem (CID 59291927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).