2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C26H42N8O4 — CID 157408539

IUPAC2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCCC1(C(=O)N=[N+]=[N-])CC2CN(C(=O)N(C)C)CC2C1.CCC1(N=C=O)CC2CN(C(=O)N(C)C)CC2C1
InChIInChI=1S/C13H21N5O2.C13H21N3O2/c1-4-13(11(19)15-16-14)5-9-7-18(8-10(9)6-13)12(20)17(2)3;1-4-13(14-9-17)5-10-7-16(8-11(10)6-13)12(18)15(2)3/h9-10H,4-8H2,1-3H3;10-11H,4-8H2,1-3H3
InChIKeyBNZWLRWRHZWJMW-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.74
Rot. Bonds4

About 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 157408539) has the molecular formula C26H42N8O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID157408539
Molecular FormulaC26H42N8O4
Molecular Weight530.67 g/mol
Exact Mass530.33
IUPAC Name2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCCC1(C(=O)N=[N+]=[N-])CC2CN(C(=O)N(C)C)CC2C1.CCC1(N=C=O)CC2CN(C(=O)N(C)C)CC2C1
InChIInChI=1S/C13H21N5O2.C13H21N3O2/c1-4-13(11(19)15-16-14)5-9-7-18(8-10(9)6-13)12(20)17(2)3;1-4-13(14-9-17)5-10-7-16(8-11(10)6-13)12(18)15(2)3/h9-10H,4-8H2,1-3H3;10-11H,4-8H2,1-3H3
InChIKeyBNZWLRWRHZWJMW-UHFFFAOYSA-N
XLogP3.74
TPSA142.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide with MolForge

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Related Compounds

(3aR,6aS)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aS,6aR)-5-cyano-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aS,6aR)-5-cyano-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;(3aR,6aS)-2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid;(3aS,6aR)-5-ethyl-N,N-dimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-ethyl-5-formyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;2,3-dihydroxybutanedioic acid
CID 158320327
(3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 71202251
(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 59614299
3-isocyanato-3-propylcyclobutan-1-ol
CID 115012043
[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
CID 59151526
3-[ethyl(methyl)amino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 166901348
(3R,5S)-N,N,3,5-tetramethyl-4-propan-2-ylpiperazine-1-carboxamide
CID 146478698
5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-cyclopentyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 68775041
1-N,1-N-dimethylazetidine-1,3-dicarboxamide
CID 130950203
ethane;4-hydroxy-N,N-dimethylpiperidine-1-carboxamide
CID 177000200
(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 158251311
5-amino-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid;5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 161235100

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 157408539) is 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CCC1(C(=O)N=[N+]=[N-])CC2CN(C(=O)N(C)C)CC2C1.CCC1(N=C=O)CC2CN(C(=O)N(C)C)CC2C1.
What is the InChIKey of 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is BNZWLRWRHZWJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2.C13H21N3O2/c1-4-13(11(19)15-16-14)5-9-7-18(8-10(9)6-13)12(20)17(2)3;1-4-13(14-9-17)5-10-7-16(8-11(10)6-13)12(18)15(2)3/h9-10H,4-8H2,1-3H3;10-11H,4-8H2,1-3H3.
What are the key properties of 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 157408539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).