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

C18H25N5 — CID 97403010

IUPACN-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine
SMILESc1cc(NC[C@@H]2CCC[C@@H]3CN(Cc4cnc[nH]4)C[C@@H]32)ccn1
InChIInChI=1S/C18H25N5/c1-2-14(8-21-16-4-6-19-7-5-16)18-12-23(10-15(18)3-1)11-17-9-20-13-22-17/h4-7,9,13-15,18H,1-3,8,10-12H2,(H,19,21)(H,20,22)/t14-,15+,18+/m0/s1
InChIKeyABARKGWVVMXLEA-HDMKZQKVSA-N
MW311.43 g/mol
LogP2.76
Rot. Bonds5

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

N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine (PubChem CID 97403010) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine
PubChem CID97403010
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC NameN-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine
SMILESc1cc(NC[C@@H]2CCC[C@@H]3CN(Cc4cnc[nH]4)C[C@@H]32)ccn1
InChIInChI=1S/C18H25N5/c1-2-14(8-21-16-4-6-19-7-5-16)18-12-23(10-15(18)3-1)11-17-9-20-13-22-17/h4-7,9,13-15,18H,1-3,8,10-12H2,(H,19,21)(H,20,22)/t14-,15+,18+/m0/s1
InChIKeyABARKGWVVMXLEA-HDMKZQKVSA-N
XLogP2.76
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine with MolForge

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Related Compounds

N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127022424
N-[(2-aminocyclohexyl)methyl]pyridin-4-amine
CID 64926899
N-[(2-cyclopropylcyclopropyl)methyl]pyridin-4-amine
CID 131084058
1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
CID 71447015
2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154898440
1-(1H-imidazol-5-ylmethyl)-N-methylpiperidin-4-amine
CID 69118261
1-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 174338495
(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125694
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
4-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-N-methylpyridin-2-amine
CID 110105773
4-(fluoromethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
CID 154760047
6-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-1H-pyrazolo[5,4-b]pyridine
CID 124952532

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine (CID 97403010) is N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine is c1cc(NC[C@@H]2CCC[C@@H]3CN(Cc4cnc[nH]4)C[C@@H]32)ccn1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine?
The InChIKey is ABARKGWVVMXLEA-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H25N5/c1-2-14(8-21-16-4-6-19-7-5-16)18-12-23(10-15(18)3-1)11-17-9-20-13-22-17/h4-7,9,13-15,18H,1-3,8,10-12H2,(H,19,21)(H,20,22)/t14-,15+,18+/m0/s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine?
N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine has a molecular weight of 311.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine is sourced from PubChem (CID 97403010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).