N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N4O3 — CID 126918470

IUPACN-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCC1CN(c2cc3c(nn2)CCC3)C1
InChIInChI=1S/C21H24N4O3/c1-13-20(28-18-8-3-2-7-17(18)27-13)21(26)22-10-14-11-25(12-14)19-9-15-5-4-6-16(15)23-24-19/h2-3,7-9,13-14,20H,4-6,10-12H2,1H3,(H,22,26)
InChIKeySYEPMABGRVUWLL-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.75
Rot. Bonds4

About N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 126918470) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID126918470
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCC1CN(c2cc3c(nn2)CCC3)C1
InChIInChI=1S/C21H24N4O3/c1-13-20(28-18-8-3-2-7-17(18)27-13)21(26)22-10-14-11-25(12-14)19-9-15-5-4-6-16(15)23-24-19/h2-3,7-9,13-14,20H,4-6,10-12H2,1H3,(H,22,26)
InChIKeySYEPMABGRVUWLL-UHFFFAOYSA-N
XLogP1.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 126918470) is N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NCC1CN(c2cc3c(nn2)CCC3)C1.
What is the InChIKey of N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SYEPMABGRVUWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-20(28-18-8-3-2-7-17(18)27-13)21(26)22-10-14-11-25(12-14)19-9-15-5-4-6-16(15)23-24-19/h2-3,7-9,13-14,20H,4-6,10-12H2,1H3,(H,22,26).
What are the key properties of N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 126918470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).