6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol

C17H26N4O3 — CID 126918720

IUPAC6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol
SMILESOC1(CNCC2CN(c3cc4c(nn3)CCC4)C2)COCCOC1
InChIInChI=1S/C17H26N4O3/c22-17(11-23-4-5-24-12-17)10-18-7-13-8-21(9-13)16-6-14-2-1-3-15(14)19-20-16/h6,13,18,22H,1-5,7-12H2
InChIKeyOTTUEVQPOKKUHT-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.23
Rot. Bonds5

About 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol

6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol (PubChem CID 126918720) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol
PubChem CID126918720
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol
SMILESOC1(CNCC2CN(c3cc4c(nn3)CCC4)C2)COCCOC1
InChIInChI=1S/C17H26N4O3/c22-17(11-23-4-5-24-12-17)10-18-7-13-8-21(9-13)16-6-14-2-1-3-15(14)19-20-16/h6,13,18,22H,1-5,7-12H2
InChIKeyOTTUEVQPOKKUHT-UHFFFAOYSA-N
XLogP-0.23
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol?
The IUPAC name of 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol (CID 126918720) is 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol?
The canonical SMILES for 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol is OC1(CNCC2CN(c3cc4c(nn3)CCC4)C2)COCCOC1.
What is the InChIKey of 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol?
The InChIKey is OTTUEVQPOKKUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c22-17(11-23-4-5-24-12-17)10-18-7-13-8-21(9-13)16-6-14-2-1-3-15(14)19-20-16/h6,13,18,22H,1-5,7-12H2.
What are the key properties of 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol?
6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol has a molecular weight of 334.42 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1,4-dioxepan-6-ol is sourced from PubChem (CID 126918720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).