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

C17H26N4 — CID 97402974

IUPACN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
SMILESCN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1
InChIInChI=1S/C17H26N4/c1-20(15-6-7-15)10-13-4-2-5-14-11-21(12-16(13)14)17-18-8-3-9-19-17/h3,8-9,13-16H,2,4-7,10-12H2,1H3/t13-,14+,16+/m0/s1
InChIKeyIVQKJKFCZBNIIP-SQWLQELKSA-N
MW286.42 g/mol
LogP2.42
Rot. Bonds4

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

N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine (PubChem CID 97402974) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
PubChem CID97402974
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
SMILESCN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1
InChIInChI=1S/C17H26N4/c1-20(15-6-7-15)10-13-4-2-5-14-11-21(12-16(13)14)17-18-8-3-9-19-17/h3,8-9,13-16H,2,4-7,10-12H2,1H3/t13-,14+,16+/m0/s1
InChIKeyIVQKJKFCZBNIIP-SQWLQELKSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[(3aR,4R,7aS)-2-pyrimidin-2-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-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine (CID 97402974) is N-[[(3aR,4R,7aS)-2-pyrimidin-2-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-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine is CN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
The InChIKey is IVQKJKFCZBNIIP-SQWLQELKSA-N. The full InChI is InChI=1S/C17H26N4/c1-20(15-6-7-15)10-13-4-2-5-14-11-21(12-16(13)14)17-18-8-3-9-19-17/h3,8-9,13-16H,2,4-7,10-12H2,1H3/t13-,14+,16+/m0/s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine?
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine has a molecular weight of 286.42 g/mol, XLogP of 2.42, 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-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine is sourced from PubChem (CID 97402974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).