[(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H43ClN8O7S — CID 129195843

IUPAC[(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)O[C@H]1CC2C3C1[C@@H]23)C(=O)N1CC(Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)C[C@H]1C(N)=O
InChIInChI=1S/C35H43ClN8O7S/c1-35(2,3)30(41-34(47)51-23-13-19-25-26(19)27(23)25)32(46)44-15-17(12-20(44)31(37)45)50-22-14-24(52-33-38-16-39-42-33)40-29-18(22)4-5-21(28(29)36)49-11-8-43-6-9-48-10-7-43/h4-5,14,16-17,19-20,23,25-27,30H,6-13,15H2,1-3H3,(H2,37,45)(H,41,47)(H,38,39,42)/t17?,19?,20-,23-,25-,26?,27?,30+/m0/s1
InChIKeyQGPOJXJNSCODOA-AQUFGBEWSA-N
MW755.30 g/mol
LogP3.11
Rot. Bonds12

About [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129195843) has the molecular formula C35H43ClN8O7S and a molecular weight of 755.30 g/mol. Its IUPAC name is [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID129195843
Molecular FormulaC35H43ClN8O7S
Molecular Weight755.30 g/mol
Exact Mass754.27
IUPAC Name[(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)O[C@H]1CC2C3C1[C@@H]23)C(=O)N1CC(Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)C[C@H]1C(N)=O
InChIInChI=1S/C35H43ClN8O7S/c1-35(2,3)30(41-34(47)51-23-13-19-25-26(19)27(23)25)32(46)44-15-17(12-20(44)31(37)45)50-22-14-24(52-33-38-16-39-42-33)40-29-18(22)4-5-21(28(29)36)49-11-8-43-6-9-48-10-7-43/h4-5,14,16-17,19-20,23,25-27,30H,6-13,15H2,1-3H3,(H2,37,45)(H,41,47)(H,38,39,42)/t17?,19?,20-,23-,25-,26?,27?,30+/m0/s1
InChIKeyQGPOJXJNSCODOA-AQUFGBEWSA-N
XLogP3.11
TPSA187.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.30
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129195733
[(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
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129195441
trans-(1R,2R)-1-[[(4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 129184896
[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129195785
trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89418952
[(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134503638
trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid
CID 129195169
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 129195057
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158129285
trans-(1S,2S)-2-[(Z,8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 129195161
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158118814

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129195843) is [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)O[C@H]1CC2C3C1[C@@H]23)C(=O)N1CC(Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)C[C@H]1C(N)=O.
What is the InChIKey of [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QGPOJXJNSCODOA-AQUFGBEWSA-N. The full InChI is InChI=1S/C35H43ClN8O7S/c1-35(2,3)30(41-34(47)51-23-13-19-25-26(19)27(23)25)32(46)44-15-17(12-20(44)31(37)45)50-22-14-24(52-33-38-16-39-42-33)40-29-18(22)4-5-21(28(29)36)49-11-8-43-6-9-48-10-7-43/h4-5,14,16-17,19-20,23,25-27,30H,6-13,15H2,1-3H3,(H2,37,45)(H,41,47)(H,38,39,42)/t17?,19?,20-,23-,25-,26?,27?,30+/m0/s1.
What are the key properties of [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.30 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-tricyclo[3.1.0.02,6]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129195843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).