(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C20H23N5 — CID 118739824

IUPAC(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1cnnc(N[C@@H]2CC[C@@H]3CN(Cc4ccc5[nH]ccc5c4)C[C@@H]32)c1
InChIInChI=1S/C20H23N5/c1-2-20(24-22-8-1)23-19-6-4-16-12-25(13-17(16)19)11-14-3-5-18-15(10-14)7-9-21-18/h1-3,5,7-10,16-17,19,21H,4,6,11-13H2,(H,23,24)/t16-,17+,19-/m1/s1
InChIKeyGKZSNVFJANTZFK-ZIFCJYIRSA-N
MW333.44 g/mol
LogP3.28
Rot. Bonds4

About (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 118739824) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID118739824
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1cnnc(N[C@@H]2CC[C@@H]3CN(Cc4ccc5[nH]ccc5c4)C[C@@H]32)c1
InChIInChI=1S/C20H23N5/c1-2-20(24-22-8-1)23-19-6-4-16-12-25(13-17(16)19)11-14-3-5-18-15(10-14)7-9-21-18/h1-3,5,7-10,16-17,19,21H,4,6,11-13H2,(H,23,24)/t16-,17+,19-/m1/s1
InChIKeyGKZSNVFJANTZFK-ZIFCJYIRSA-N
XLogP3.28
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 118739824) is (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is c1cnnc(N[C@@H]2CC[C@@H]3CN(Cc4ccc5[nH]ccc5c4)C[C@@H]32)c1.
What is the InChIKey of (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is GKZSNVFJANTZFK-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H23N5/c1-2-20(24-22-8-1)23-19-6-4-16-12-25(13-17(16)19)11-14-3-5-18-15(10-14)7-9-21-18/h1-3,5,7-10,16-17,19,21H,4,6,11-13H2,(H,23,24)/t16-,17+,19-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 333.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 118739824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).