N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C24H30N4O3 — CID 138578682

IUPACN-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESc1cc2c(cc1-c1ccc(NC3CC4CN(CC5CCOCC5)CC4C3)nn1)OCO2
InChIInChI=1S/C24H30N4O3/c1-3-22-23(31-15-30-22)11-17(1)21-2-4-24(27-26-21)25-20-9-18-13-28(14-19(18)10-20)12-16-5-7-29-8-6-16/h1-4,11,16,18-20H,5-10,12-15H2,(H,25,27)
InChIKeyDSMPAPSMNGJZMU-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.42
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578682) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578682
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESc1cc2c(cc1-c1ccc(NC3CC4CN(CC5CCOCC5)CC4C3)nn1)OCO2
InChIInChI=1S/C24H30N4O3/c1-3-22-23(31-15-30-22)11-17(1)21-2-4-24(27-26-21)25-20-9-18-13-28(14-19(18)10-20)12-16-5-7-29-8-6-16/h1-4,11,16,18-20H,5-10,12-15H2,(H,25,27)
InChIKeyDSMPAPSMNGJZMU-UHFFFAOYSA-N
XLogP3.42
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Related Compounds

N-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 162451720
(3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 166793851
2-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 142563557
N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 175791534
N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795137
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-[4-(difluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998588
[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-2,6-difluorophenyl]methanol
CID 168795126
6-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]pyridazin-3-amine
CID 11026115
(3aS,6aR)-2-[dideuterio(oxepan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998621
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884206
3-[6-[[(3aR,6aS)-2-[dideuterio-[(3S)-oxan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-5-fluoro-N-methylbenzamide
CID 175791491
N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795278

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578682) is N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is c1cc2c(cc1-c1ccc(NC3CC4CN(CC5CCOCC5)CC4C3)nn1)OCO2.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is DSMPAPSMNGJZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-22-23(31-15-30-22)11-17(1)21-2-4-24(27-26-21)25-20-9-18-13-28(14-19(18)10-20)12-16-5-7-29-8-6-16/h1-4,11,16,18-20H,5-10,12-15H2,(H,25,27).
What are the key properties of N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 422.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 138578682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).