1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane

C26H42N2O2 — CID 145294184

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane
SMILESC.C1CC2CNCC2C1.CC.CCC.O=C(O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H11NO2.C7H13N.C3H8.C2H6.CH4/c15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-6-4-8-5-7(6)3-1;1-3-2;1-2;/h1-9,14H,(H,15,16);6-8H,1-5H2;3H2,1-2H3;1-2H3;1H4
InChIKeyJMZSRIITGJSTJH-UHFFFAOYSA-N
MW414.63 g/mol
LogP7.53
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane (PubChem CID 145294184) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane
PubChem CID145294184
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane
SMILESC.C1CC2CNCC2C1.CC.CCC.O=C(O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H11NO2.C7H13N.C3H8.C2H6.CH4/c15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-6-4-8-5-7(6)3-1;1-3-2;1-2;/h1-9,14H,(H,15,16);6-8H,1-5H2;3H2,1-2H3;1-2H3;1H4
InChIKeyJMZSRIITGJSTJH-UHFFFAOYSA-N
XLogP7.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(2-phenylphenyl)carbamic acid
CID 145294233
N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 18072250
3-[cycloheptyl(methyl)amino]-N-(2-phenylphenyl)propanamide
CID 55482831
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
N-(2-phenylphenyl)piperidine-2-carboxamide
CID 18072559
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid
CID 145294284
N-(2-phenylphenyl)acetamide;propan-1-ol
CID 175030859
2-cyclohexyl-N-(2-phenylphenyl)acetamide
CID 1317156
[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 11939600
2-(cyclopropylmethylamino)-N-(2-phenylphenyl)acetamide;hydrochloride
CID 119675331
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 97082977
1-cyclopropyl-3-(2-phenylphenyl)urea
CID 47195783

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane (CID 145294184) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane is C.C1CC2CNCC2C1.CC.CCC.O=C(O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane?
The InChIKey is JMZSRIITGJSTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C7H13N.C3H8.C2H6.CH4/c15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-6-4-8-5-7(6)3-1;1-3-2;1-2;/h1-9,14H,(H,15,16);6-8H,1-5H2;3H2,1-2H3;1-2H3;1H4.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane has a molecular weight of 414.63 g/mol, XLogP of 7.53, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;methane;(2-phenylphenyl)carbamic acid;propane is sourced from PubChem (CID 145294184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).