[4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol

C20H25N3O2 — CID 122154696

IUPAC[4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol
SMILESOCC1(CNc2cc3c(nn2)-c2ccccc2CCC3)CCOCC1
InChIInChI=1S/C20H25N3O2/c24-14-20(8-10-25-11-9-20)13-21-18-12-16-6-3-5-15-4-1-2-7-17(15)19(16)23-22-18/h1-2,4,7,12,24H,3,5-6,8-11,13-14H2,(H,21,22)
InChIKeySBWASCHQMOEDLD-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.83
Rot. Bonds4

About [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol

[4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol (PubChem CID 122154696) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol
PubChem CID122154696
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol
SMILESOCC1(CNc2cc3c(nn2)-c2ccccc2CCC3)CCOCC1
InChIInChI=1S/C20H25N3O2/c24-14-20(8-10-25-11-9-20)13-21-18-12-16-6-3-5-15-4-1-2-7-17(15)19(16)23-22-18/h1-2,4,7,12,24H,3,5-6,8-11,13-14H2,(H,21,22)
InChIKeySBWASCHQMOEDLD-UHFFFAOYSA-N
XLogP2.83
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol?
The IUPAC name of [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol (CID 122154696) is [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol?
The canonical SMILES for [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol is OCC1(CNc2cc3c(nn2)-c2ccccc2CCC3)CCOCC1.
What is the InChIKey of [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol?
The InChIKey is SBWASCHQMOEDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-14-20(8-10-25-11-9-20)13-21-18-12-16-6-3-5-15-4-1-2-7-17(15)19(16)23-22-18/h1-2,4,7,12,24H,3,5-6,8-11,13-14H2,(H,21,22).
What are the key properties of [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol?
[4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol has a molecular weight of 339.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-ylamino)methyl]oxan-4-yl]methanol is sourced from PubChem (CID 122154696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).