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

C19H27N5 — CID 124806057

IUPACN-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine
SMILESCc1[nH]cnc1CN1C[C@@H]2CCC[C@H](CNc3ccccn3)[C@@H]2C1
InChIInChI=1S/C19H27N5/c1-14-18(23-13-22-14)12-24-10-16-6-4-5-15(17(16)11-24)9-21-19-7-2-3-8-20-19/h2-3,7-8,13,15-17H,4-6,9-12H2,1H3,(H,20,21)(H,22,23)/t15-,16+,17+/m1/s1
InChIKeyAOTDVSKOAHMPFS-IKGGRYGDSA-N
MW325.46 g/mol
LogP3.07
Rot. Bonds5

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

N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine (PubChem CID 124806057) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine
PubChem CID124806057
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC NameN-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine
SMILESCc1[nH]cnc1CN1C[C@@H]2CCC[C@H](CNc3ccccn3)[C@@H]2C1
InChIInChI=1S/C19H27N5/c1-14-18(23-13-22-14)12-24-10-16-6-4-5-15(17(16)11-24)9-21-19-7-2-3-8-20-19/h2-3,7-8,13,15-17H,4-6,9-12H2,1H3,(H,20,21)(H,22,23)/t15-,16+,17+/m1/s1
InChIKeyAOTDVSKOAHMPFS-IKGGRYGDSA-N
XLogP3.07
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine (CID 124806057) is N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine is Cc1[nH]cnc1CN1C[C@@H]2CCC[C@H](CNc3ccccn3)[C@@H]2C1.
What is the InChIKey of N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine?
The InChIKey is AOTDVSKOAHMPFS-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H27N5/c1-14-18(23-13-22-14)12-24-10-16-6-4-5-15(17(16)11-24)9-21-19-7-2-3-8-20-19/h2-3,7-8,13,15-17H,4-6,9-12H2,1H3,(H,20,21)(H,22,23)/t15-,16+,17+/m1/s1.
What are the key properties of N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine?
N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine has a molecular weight of 325.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 124806057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).