(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid

C20H33N3O4 — CID 154915543

IUPAC(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
SMILESCc1ccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)nc1.O=CO.O=CO
InChIInChI=1S/C18H29N3.2CH2O2/c1-13-5-6-16(19-11-13)12-21(4)18-9-14-7-17(20(2)3)8-15(14)10-18;2*2-1-3/h5-6,11,14-15,17-18H,7-10,12H2,1-4H3;2*1H,(H,2,3)/t14-,15+,17?,18?;;
InChIKeyUXQUKUBDHCGFES-DYWBRGKRSA-N
MW379.50 g/mol
LogP2.34
Rot. Bonds4

About (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid

(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid (PubChem CID 154915543) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
PubChem CID154915543
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
SMILESCc1ccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)nc1.O=CO.O=CO
InChIInChI=1S/C18H29N3.2CH2O2/c1-13-5-6-16(19-11-13)12-21(4)18-9-14-7-17(20(2)3)8-15(14)10-18;2*2-1-3/h5-6,11,14-15,17-18H,7-10,12H2,1-4H3;2*1H,(H,2,3)/t14-,15+,17?,18?;;
InChIKeyUXQUKUBDHCGFES-DYWBRGKRSA-N
XLogP2.34
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid 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 (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The IUPAC name of (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid (CID 154915543) is (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid.
What is the SMILES notation for (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The canonical SMILES for (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid is Cc1ccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)nc1.O=CO.O=CO.
What is the InChIKey of (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The InChIKey is UXQUKUBDHCGFES-DYWBRGKRSA-N. The full InChI is InChI=1S/C18H29N3.2CH2O2/c1-13-5-6-16(19-11-13)12-21(4)18-9-14-7-17(20(2)3)8-15(14)10-18;2*2-1-3/h5-6,11,14-15,17-18H,7-10,12H2,1-4H3;2*1H,(H,2,3)/t14-,15+,17?,18?;;.
What are the key properties of (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid has a molecular weight of 379.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid is sourced from PubChem (CID 154915543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).