tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

C24H39IN4O3 — CID 110055209

IUPACtert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(N/C(=N/CCc1ccco1)NC1CCCC1)C2.I
InChIInChI=1S/C24H38N4O3.HI/c1-24(2,3)31-23(29)28-19-10-11-20(28)16-18(15-19)27-22(26-17-7-4-5-8-17)25-13-12-21-9-6-14-30-21;/h6,9,14,17-20H,4-5,7-8,10-13,15-16H2,1-3H3,(H2,25,26,27);1H
InChIKeySJCMQPMGKDNRRK-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 110055209) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
PubChem CID110055209
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC Nametert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(N/C(=N/CCc1ccco1)NC1CCCC1)C2.I
InChIInChI=1S/C24H38N4O3.HI/c1-24(2,3)31-23(29)28-19-10-11-20(28)16-18(15-19)27-22(26-17-7-4-5-8-17)25-13-12-21-9-6-14-30-21;/h6,9,14,17-20H,4-5,7-8,10-13,15-16H2,1-3H3,(H2,25,26,27);1H
InChIKeySJCMQPMGKDNRRK-UHFFFAOYSA-N
XLogP4.85
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.85
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-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110055200
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040345
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054165
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
4-acetyl-N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111493547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 110055209) is tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1C2CCC1CC(N/C(=N/CCc1ccco1)NC1CCCC1)C2.I.
What is the InChIKey of tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The InChIKey is SJCMQPMGKDNRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-24(2,3)31-23(29)28-19-10-11-20(28)16-18(15-19)27-22(26-17-7-4-5-8-17)25-13-12-21-9-6-14-30-21;/h6,9,14,17-20H,4-5,7-8,10-13,15-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 110055209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).