13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

C23H35N3O2 — CID 53462989

IUPAC13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESCCCCCCOCC1Cc2c[nH]c3cccc(c23)N(C)C(C(C)C)C(=O)N1
InChIInChI=1S/C23H35N3O2/c1-5-6-7-8-12-28-15-18-13-17-14-24-19-10-9-11-20(21(17)19)26(4)22(16(2)3)23(27)25-18/h9-11,14,16,18,22,24H,5-8,12-13,15H2,1-4H3,(H,25,27)
InChIKeyYVQPFXSKFFVKNQ-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.27
Rot. Bonds8

About 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (PubChem CID 53462989) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.

Molecular Properties

Compound Name13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
PubChem CID53462989
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESCCCCCCOCC1Cc2c[nH]c3cccc(c23)N(C)C(C(C)C)C(=O)N1
InChIInChI=1S/C23H35N3O2/c1-5-6-7-8-12-28-15-18-13-17-14-24-19-10-9-11-20(21(17)19)26(4)22(16(2)3)23(27)25-18/h9-11,14,16,18,22,24H,5-8,12-13,15H2,1-4H3,(H,25,27)
InChIKeyYVQPFXSKFFVKNQ-UHFFFAOYSA-N
XLogP4.27
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The IUPAC name of 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (CID 53462989) is 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.
What is the SMILES notation for 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The canonical SMILES for 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is CCCCCCOCC1Cc2c[nH]c3cccc(c23)N(C)C(C(C)C)C(=O)N1.
What is the InChIKey of 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The InChIKey is YVQPFXSKFFVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-5-6-7-8-12-28-15-18-13-17-14-24-19-10-9-11-20(21(17)19)26(4)22(16(2)3)23(27)25-18/h9-11,14,16,18,22,24H,5-8,12-13,15H2,1-4H3,(H,25,27).
What are the key properties of 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one has a molecular weight of 385.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is sourced from PubChem (CID 53462989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).