1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate

C71H74Cl3N9O12 — CID 158014487

IUPAC1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)C[C@@H]1C[C@H]1c1ccccc1Cl.NC(=O)c1nn(OC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2C[C@H]2c2ccccc2Cl)c2ccccc12.NC(=O)c1nn(OC(=O)O)c2ccccc12.O=C(C[C@@H]1C[C@H]1c1ccccc1Cl)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C25H23ClN4O4.C21H26ClNO3.C16H18ClNO.C9H7N3O4/c26-18-7-3-1-5-15(18)17-9-13(17)12-22(31)21-11-14-10-20(14)29(21)25(33)34-30-19-8-4-2-6-16(19)23(28-30)24(27)32;1-21(2,3)26-20(25)23-17-9-13(17)10-18(23)19(24)11-12-8-15(12)14-6-4-5-7-16(14)22;17-13-4-2-1-3-11(13)12-5-9(12)8-16(19)15-7-10-6-14(10)18-15;10-8(13)7-5-3-1-2-4-6(5)12(11-7)16-9(14)15/h1-8,13-14,17,20-21H,9-12H2,(H2,27,32);4-7,12-13,15,17-18H,8-11H2,1-3H3;1-4,9-10,12,14-15,18H,5-8H2;1-4H,(H2,10,13)(H,14,15)/t13-,14+,17+,20+,21-;12-,13+,15+,17+,18-;9-,10+,12+,14+,15-;/m000./s1
InChIKeyFFHGIMJACCOIPA-CLBJREJASA-N
MW1351.78 g/mol
LogP11.76
Rot. Bonds16

About 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate

1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate (PubChem CID 158014487) has the molecular formula C71H74Cl3N9O12 and a molecular weight of 1351.78 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate
PubChem CID158014487
Molecular FormulaC71H74Cl3N9O12
Molecular Weight1351.78 g/mol
Exact Mass1349.45
IUPAC Name1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)C[C@@H]1C[C@H]1c1ccccc1Cl.NC(=O)c1nn(OC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2C[C@H]2c2ccccc2Cl)c2ccccc12.NC(=O)c1nn(OC(=O)O)c2ccccc12.O=C(C[C@@H]1C[C@H]1c1ccccc1Cl)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C25H23ClN4O4.C21H26ClNO3.C16H18ClNO.C9H7N3O4/c26-18-7-3-1-5-15(18)17-9-13(17)12-22(31)21-11-14-10-20(14)29(21)25(33)34-30-19-8-4-2-6-16(19)23(28-30)24(27)32;1-21(2,3)26-20(25)23-17-9-13(17)10-18(23)19(24)11-12-8-15(12)14-6-4-5-7-16(14)22;17-13-4-2-1-3-11(13)12-5-9(12)8-16(19)15-7-10-6-14(10)18-15;10-8(13)7-5-3-1-2-4-6(5)12(11-7)16-9(14)15/h1-8,13-14,17,20-21H,9-12H2,(H2,27,32);4-7,12-13,15,17-18H,8-11H2,1-3H3;1-4,9-10,12,14-15,18H,5-8H2;1-4H,(H2,10,13)(H,14,15)/t13-,14+,17+,20+,21-;12-,13+,15+,17+,18-;9-,10+,12+,14+,15-;/m000./s1
InChIKeyFFHGIMJACCOIPA-CLBJREJASA-N
XLogP11.76
TPSA290.67 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.78
LogP ≤ 511.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate with MolForge

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Related Compounds

2-(3-acetylindazol-1-yl)acetic acid;1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,2S)-2-phenylcyclopropyl]ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,2S)-2-phenylcyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;dichloromethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;trans-(1S,2R)-2-phenylcyclopropan-1-amine
CID 158862218

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate?
The IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate (CID 158014487) is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate.
What is the SMILES notation for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate?
The canonical SMILES for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)C[C@@H]1C[C@H]1c1ccccc1Cl.NC(=O)c1nn(OC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2C[C@H]2c2ccccc2Cl)c2ccccc12.NC(=O)c1nn(OC(=O)O)c2ccccc12.O=C(C[C@@H]1C[C@H]1c1ccccc1Cl)[C@@H]1C[C@H]2C[C@H]2N1.
What is the InChIKey of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate?
The InChIKey is FFHGIMJACCOIPA-CLBJREJASA-N. The full InChI is InChI=1S/C25H23ClN4O4.C21H26ClNO3.C16H18ClNO.C9H7N3O4/c26-18-7-3-1-5-15(18)17-9-13(17)12-22(31)21-11-14-10-20(14)29(21)25(33)34-30-19-8-4-2-6-16(19)23(28-30)24(27)32;1-21(2,3)26-20(25)23-17-9-13(17)10-18(23)19(24)11-12-8-15(12)14-6-4-5-7-16(14)22;17-13-4-2-1-3-11(13)12-5-9(12)8-16(19)15-7-10-6-14(10)18-15;10-8(13)7-5-3-1-2-4-6(5)12(11-7)16-9(14)15/h1-8,13-14,17,20-21H,9-12H2,(H2,27,32);4-7,12-13,15,17-18H,8-11H2,1-3H3;1-4,9-10,12,14-15,18H,5-8H2;1-4H,(H2,10,13)(H,14,15)/t13-,14+,17+,20+,21-;12-,13+,15+,17+,18-;9-,10+,12+,14+,15-;/m000./s1.
What are the key properties of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate?
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate has a molecular weight of 1351.78 g/mol, XLogP of 11.76, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) (1R,3S,5R)-3-[2-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(3-carbamoylindazol-1-yl) hydrogen carbonate is sourced from PubChem (CID 158014487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).