(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

C21H31N3 — CID 135116045

IUPAC(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
SMILESCN(C)C1C[C@@H]2CC(N(C)Cc3cccc4c3ccn4C)C[C@@H]2C1
InChIInChI=1S/C21H31N3/c1-22(2)18-10-16-12-19(13-17(16)11-18)24(4)14-15-6-5-7-21-20(15)8-9-23(21)3/h5-9,16-19H,10-14H2,1-4H3/t16-,17+,18?,19?
InChIKeyPADAFMBCWXSWHF-LPOKXYRGSA-N
MW325.50 g/mol
LogP3.73
Rot. Bonds4

About (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine (PubChem CID 135116045) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine.

Molecular Properties

Compound Name(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
PubChem CID135116045
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
SMILESCN(C)C1C[C@@H]2CC(N(C)Cc3cccc4c3ccn4C)C[C@@H]2C1
InChIInChI=1S/C21H31N3/c1-22(2)18-10-16-12-19(13-17(16)11-18)24(4)14-15-6-5-7-21-20(15)8-9-23(21)3/h5-9,16-19H,10-14H2,1-4H3/t16-,17+,18?,19?
InChIKeyPADAFMBCWXSWHF-LPOKXYRGSA-N
XLogP3.73
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
The IUPAC name of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine (CID 135116045) is (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine.
What is the SMILES notation for (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
The canonical SMILES for (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine is CN(C)C1C[C@@H]2CC(N(C)Cc3cccc4c3ccn4C)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
The InChIKey is PADAFMBCWXSWHF-LPOKXYRGSA-N. The full InChI is InChI=1S/C21H31N3/c1-22(2)18-10-16-12-19(13-17(16)11-18)24(4)14-15-6-5-7-21-20(15)8-9-23(21)3/h5-9,16-19H,10-14H2,1-4H3/t16-,17+,18?,19?.
What are the key properties of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine has a molecular weight of 325.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine is sourced from PubChem (CID 135116045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).