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

C18H27N3 — CID 97402973

IUPACN-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
SMILESCN(C[C@@H]1CCC[C@@H]2CN(c3cccnc3)C[C@@H]21)C1CC1
InChIInChI=1S/C18H27N3/c1-20(16-7-8-16)11-14-4-2-5-15-12-21(13-18(14)15)17-6-3-9-19-10-17/h3,6,9-10,14-16,18H,2,4-5,7-8,11-13H2,1H3/t14-,15+,18+/m0/s1
InChIKeyPNUYYOMYUWLFAQ-HDMKZQKVSA-N
MW285.43 g/mol
LogP3.03
Rot. Bonds4

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

N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine (PubChem CID 97402973) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
PubChem CID97402973
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC NameN-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
SMILESCN(C[C@@H]1CCC[C@@H]2CN(c3cccnc3)C[C@@H]21)C1CC1
InChIInChI=1S/C18H27N3/c1-20(16-7-8-16)11-14-4-2-5-15-12-21(13-18(14)15)17-6-3-9-19-10-17/h3,6,9-10,14-16,18H,2,4-5,7-8,11-13H2,1H3/t14-,15+,18+/m0/s1
InChIKeyPNUYYOMYUWLFAQ-HDMKZQKVSA-N
XLogP3.03
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[(3aR,4R,7aS)-2-pyridin-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-pyridin-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-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine (CID 97402973) is N-[[(3aR,4R,7aS)-2-pyridin-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-pyridin-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-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine is CN(C[C@@H]1CCC[C@@H]2CN(c3cccnc3)C[C@@H]21)C1CC1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The InChIKey is PNUYYOMYUWLFAQ-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H27N3/c1-20(16-7-8-16)11-14-4-2-5-15-12-21(13-18(14)15)17-6-3-9-19-10-17/h3,6,9-10,14-16,18H,2,4-5,7-8,11-13H2,1H3/t14-,15+,18+/m0/s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine has a molecular weight of 285.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine is sourced from PubChem (CID 97402973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).