tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

C22H36IN5O2 — CID 109405340

IUPACtert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H35N5O2.HI/c1-15-14-24-10-8-16(15)9-11-25-20(23-5)26-17-12-18-6-7-19(13-17)27(18)21(28)29-22(2,3)4;/h8,10,14,17-19H,6-7,9,11-13H2,1-5H3,(H2,23,25,26);1H
InChIKeyGMBPIFKZBPBSMU-UHFFFAOYSA-N
MW529.47 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 109405340) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
PubChem CID109405340
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC Nametert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H35N5O2.HI/c1-15-14-24-10-8-16(15)9-11-25-20(23-5)26-17-12-18-6-7-19(13-17)27(18)21(28)29-22(2,3)4;/h8,10,14,17-19H,6-7,9,11-13H2,1-5H3,(H2,23,25,26);1H
InChIKeyGMBPIFKZBPBSMU-UHFFFAOYSA-N
XLogP3.65
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide 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 tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 109405340) is tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is C/N=C(\NCCc1ccncc1C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The InChIKey is GMBPIFKZBPBSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-15-14-24-10-8-16(15)9-11-25-20(23-5)26-17-12-18-6-7-19(13-17)27(18)21(28)29-22(2,3)4;/h8,10,14,17-19H,6-7,9,11-13H2,1-5H3,(H2,23,25,26);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 109405340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).