5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C21H26N4O4 — CID 7622522

IUPAC5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCCn1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C21H26N4O4/c1-14-12-23(13-15(2)29-14)21(27)17-11-16-19(24(17)9-6-10-28-3)22-18-7-4-5-8-25(18)20(16)26/h4-5,7-8,11,14-15H,6,9-10,12-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyCKKZKAVZXSCDGM-GJZGRUSLSA-N
MW398.46 g/mol
LogP1.94
Rot. Bonds5

About 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 7622522) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID7622522
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCCn1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C21H26N4O4/c1-14-12-23(13-15(2)29-14)21(27)17-11-16-19(24(17)9-6-10-28-3)22-18-7-4-5-8-25(18)20(16)26/h4-5,7-8,11,14-15H,6,9-10,12-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyCKKZKAVZXSCDGM-GJZGRUSLSA-N
XLogP1.94
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 7622522) is 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is COCCCn1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is CKKZKAVZXSCDGM-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-12-23(13-15(2)29-14)21(27)17-11-16-19(24(17)9-6-10-28-3)22-18-7-4-5-8-25(18)20(16)26/h4-5,7-8,11,14-15H,6,9-10,12-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 398.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 7622522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).