(1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C44H58ClN5O9 — CID 25167811

IUPAC(1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)=Cc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4CCCCCCC[C@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(=O)N3C2)c2ccc(OCCN3CCOCC3)c(Cl)c2n1
InChIInChI=1S/C44H58ClN5O9/c1-26(2)18-30-22-37(33-10-11-36(38(45)39(33)46-30)57-17-14-49-12-15-56-16-13-49)58-32-23-35-40(51)48-44(42(53)54)24-29(44)8-6-4-3-5-7-9-34(41(52)50(35)25-32)47-43(55)59-31-20-27-19-28(27)21-31/h10-11,18,22,27-29,31-32,34-35H,3-9,12-17,19-21,23-25H2,1-2H3,(H,47,55)(H,48,51)(H,53,54)/t27-,28+,29-,31?,32-,34+,35+,44-/m1/s1
InChIKeyFATGREIIVHNZFT-LHTTWASJSA-N
MW836.43 g/mol
LogP5.97
Rot. Bonds10

About (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 25167811) has the molecular formula C44H58ClN5O9 and a molecular weight of 836.43 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID25167811
Molecular FormulaC44H58ClN5O9
Molecular Weight836.43 g/mol
Exact Mass835.39
IUPAC Name(1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)=Cc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4CCCCCCC[C@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(=O)N3C2)c2ccc(OCCN3CCOCC3)c(Cl)c2n1
InChIInChI=1S/C44H58ClN5O9/c1-26(2)18-30-22-37(33-10-11-36(38(45)39(33)46-30)57-17-14-49-12-15-56-16-13-49)58-32-23-35-40(51)48-44(42(53)54)24-29(44)8-6-4-3-5-7-9-34(41(52)50(35)25-32)47-43(55)59-31-20-27-19-28(27)21-31/h10-11,18,22,27-29,31-32,34-35H,3-9,12-17,19-21,23-25H2,1-2H3,(H,47,55)(H,48,51)(H,53,54)/t27-,28+,29-,31?,32-,34+,35+,44-/m1/s1
InChIKeyFATGREIIVHNZFT-LHTTWASJSA-N
XLogP5.97
TPSA168.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.43
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 129195124
(1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide
CID 159029047
[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 160679875
(6S,7Z,14S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70332280
oxan-4-yl N-[(1S,4R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 59990416
[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
CID 59126968
methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70863895
(1S,4R,6R,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 143037633
8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methylprop-1-enyl)-1H-quinolin-4-one;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methylprop-1-enyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
CID 158501278
[18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]-oxophosphanium
CID 123507824
(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 11411170
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59379063

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 25167811) is (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)=Cc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4CCCCCCC[C@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(=O)N3C2)c2ccc(OCCN3CCOCC3)c(Cl)c2n1.
What is the InChIKey of (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is FATGREIIVHNZFT-LHTTWASJSA-N. The full InChI is InChI=1S/C44H58ClN5O9/c1-26(2)18-30-22-37(33-10-11-36(38(45)39(33)46-30)57-17-14-49-12-15-56-16-13-49)58-32-23-35-40(51)48-44(42(53)54)24-29(44)8-6-4-3-5-7-9-34(41(52)50(35)25-32)47-43(55)59-31-20-27-19-28(27)21-31/h10-11,18,22,27-29,31-32,34-35H,3-9,12-17,19-21,23-25H2,1-2H3,(H,47,55)(H,48,51)(H,53,54)/t27-,28+,29-,31?,32-,34+,35+,44-/m1/s1.
What are the key properties of (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 836.43 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14S,18R)-14-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[8-chloro-2-(2-methylprop-1-enyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 25167811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).