[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H47ClN8O8 — CID 129195845

IUPAC[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC1[C@H]2CC(OC(=O)N[C@H](C(=O)N3CC(Oc4cc(Oc5ncn[nH]5)nc5c(Cl)c(OCCN6CCOCC6)ccc45)C[C@H]3C(N)=O)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C36H47ClN8O8/c1-19-23-13-20(14-24(19)23)52-35(48)42-31(36(2,3)4)33(47)45-17-21(15-25(45)32(38)46)51-27-16-28(53-34-39-18-40-43-34)41-30-22(27)5-6-26(29(30)37)50-12-9-44-7-10-49-11-8-44/h5-6,16,18-21,23-25,31H,7-15,17H2,1-4H3,(H2,38,46)(H,42,48)(H,39,40,43)/t19?,20?,21?,23-,24+,25-,31+/m0/s1
InChIKeyGEUPYNNNOIEYBB-JNRYPJHCSA-N
MW755.27 g/mol
LogP3.53
Rot. Bonds12

About [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129195845) has the molecular formula C36H47ClN8O8 and a molecular weight of 755.27 g/mol. Its IUPAC name is [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID129195845
Molecular FormulaC36H47ClN8O8
Molecular Weight755.27 g/mol
Exact Mass754.32
IUPAC Name[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC1[C@H]2CC(OC(=O)N[C@H](C(=O)N3CC(Oc4cc(Oc5ncn[nH]5)nc5c(Cl)c(OCCN6CCOCC6)ccc45)C[C@H]3C(N)=O)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C36H47ClN8O8/c1-19-23-13-20(14-24(19)23)52-35(48)42-31(36(2,3)4)33(47)45-17-21(15-25(45)32(38)46)51-27-16-28(53-34-39-18-40-43-34)41-30-22(27)5-6-26(29(30)37)50-12-9-44-7-10-49-11-8-44/h5-6,16,18-21,23-25,31H,7-15,17H2,1-4H3,(H2,38,46)(H,42,48)(H,39,40,43)/t19?,20?,21?,23-,24+,25-,31+/m0/s1
InChIKeyGEUPYNNNOIEYBB-JNRYPJHCSA-N
XLogP3.53
TPSA196.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.27
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129195845) is [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC1[C@H]2CC(OC(=O)N[C@H](C(=O)N3CC(Oc4cc(Oc5ncn[nH]5)nc5c(Cl)c(OCCN6CCOCC6)ccc45)C[C@H]3C(N)=O)C(C)(C)C)C[C@@H]12.
What is the InChIKey of [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GEUPYNNNOIEYBB-JNRYPJHCSA-N. The full InChI is InChI=1S/C36H47ClN8O8/c1-19-23-13-20(14-24(19)23)52-35(48)42-31(36(2,3)4)33(47)45-17-21(15-25(45)32(38)46)51-27-16-28(53-34-39-18-40-43-34)41-30-22(27)5-6-26(29(30)37)50-12-9-44-7-10-49-11-8-44/h5-6,16,18-21,23-25,31H,7-15,17H2,1-4H3,(H2,38,46)(H,42,48)(H,39,40,43)/t19?,20?,21?,23-,24+,25-,31+/m0/s1.
What are the key properties of [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.27 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-yloxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129195845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).