tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide

C24H42IN5O3 — CID 110050181

IUPACtert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CC2CCC1C2)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1.I
InChIInChI=1S/C24H41N5O3.HI/c1-24(2,3)32-23(31)27-19-9-8-17-13-29(14-18(17)19)22(25-12-21(30)28(4)5)26-20-11-15-6-7-16(20)10-15;/h15-20H,6-14H2,1-5H3,(H,25,26)(H,27,31);1H
InChIKeyVRUHFBNJWWJHGT-UHFFFAOYSA-N
MW575.54 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide

tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide (PubChem CID 110050181) has the molecular formula C24H42IN5O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide
PubChem CID110050181
Molecular FormulaC24H42IN5O3
Molecular Weight575.54 g/mol
Exact Mass575.23
IUPAC Nametert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CC2CCC1C2)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1.I
InChIInChI=1S/C24H41N5O3.HI/c1-24(2,3)32-23(31)27-19-9-8-17-13-29(14-18(17)19)22(25-12-21(30)28(4)5)26-20-11-15-6-7-16(20)10-15;/h15-20H,6-14H2,1-5H3,(H,25,26)(H,27,31);1H
InChIKeyVRUHFBNJWWJHGT-UHFFFAOYSA-N
XLogP3.06
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 53.06
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide (CID 110050181) is tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide is CN(C)C(=O)C/N=C(/NC1CC2CCC1C2)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1.I.
What is the InChIKey of tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide?
The InChIKey is VRUHFBNJWWJHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3.HI/c1-24(2,3)32-23(31)27-19-9-8-17-13-29(14-18(17)19)22(25-12-21(30)28(4)5)26-20-11-15-6-7-16(20)10-15;/h15-20H,6-14H2,1-5H3,(H,25,26)(H,27,31);1H.
What are the key properties of tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide?
tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide is sourced from PubChem (CID 110050181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).