N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine

C18H28N4 — CID 97409934

IUPACN-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
SMILESCc1ccc(N2C[C@H]3CCC[C@@H](CN(C)C4CC4)[C@H]3C2)nn1
InChIInChI=1S/C18H28N4/c1-13-6-9-18(20-19-13)22-11-15-5-3-4-14(17(15)12-22)10-21(2)16-7-8-16/h6,9,14-17H,3-5,7-8,10-12H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyGXTVNJIYZYSKEZ-ZMSDIMECSA-N
MW300.45 g/mol
LogP2.73
Rot. Bonds4

About N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine

N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine (PubChem CID 97409934) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
PubChem CID97409934
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC NameN-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
SMILESCc1ccc(N2C[C@H]3CCC[C@@H](CN(C)C4CC4)[C@H]3C2)nn1
InChIInChI=1S/C18H28N4/c1-13-6-9-18(20-19-13)22-11-15-5-3-4-14(17(15)12-22)10-21(2)16-7-8-16/h6,9,14-17H,3-5,7-8,10-12H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyGXTVNJIYZYSKEZ-ZMSDIMECSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine (CID 97409934) is N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine is Cc1ccc(N2C[C@H]3CCC[C@@H](CN(C)C4CC4)[C@H]3C2)nn1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The InChIKey is GXTVNJIYZYSKEZ-ZMSDIMECSA-N. The full InChI is InChI=1S/C18H28N4/c1-13-6-9-18(20-19-13)22-11-15-5-3-4-14(17(15)12-22)10-21(2)16-7-8-16/h6,9,14-17H,3-5,7-8,10-12H2,1-2H3/t14-,15+,17+/m0/s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine has a molecular weight of 300.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine is sourced from PubChem (CID 97409934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).