N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide

C35H48N4O6S — CID 11250820

IUPACN-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide
SMILESCC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C35H48N4O6S/c1-24(2)18-20-39(46(43,44)31-12-8-10-27-11-9-19-36-34(27)31)23-30(40)29-22-26-14-16-28(17-15-26)45-21-7-5-6-13-32(41)38-33(25(3)4)35(42)37-29/h8-12,14-17,19,24-25,29-30,33,40H,5-7,13,18,20-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30+,33-/m0/s1
InChIKeyABEPSBWODXCWNX-VATRQPNGSA-N
MW652.86 g/mol
LogP4.45
Rot. Bonds9

About N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide

N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide (PubChem CID 11250820) has the molecular formula C35H48N4O6S and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide
PubChem CID11250820
Molecular FormulaC35H48N4O6S
Molecular Weight652.86 g/mol
Exact Mass652.33
IUPAC NameN-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide
SMILESCC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C35H48N4O6S/c1-24(2)18-20-39(46(43,44)31-12-8-10-27-11-9-19-36-34(27)31)23-30(40)29-22-26-14-16-28(17-15-26)45-21-7-5-6-13-32(41)38-33(25(3)4)35(42)37-29/h8-12,14-17,19,24-25,29-30,33,40H,5-7,13,18,20-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30+,33-/m0/s1
InChIKeyABEPSBWODXCWNX-VATRQPNGSA-N
XLogP4.45
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.86
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide with MolForge

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Related Compounds

(2R,3R)-N,3-dihydroxy-3-methyl-1-[4-(quinolin-8-ylmethoxy)phenyl]sulfonylpiperidine-2-carboxamide
CID 44395935
(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57402483
N-(4-methoxyphenyl)-2-[methyl(quinolin-8-ylsulfonyl)amino]acetamide
CID 5307127
N-(2-methoxy-5-methylphenyl)-1-quinolin-8-ylsulfonylpiperidine-4-carboxamide
CID 5307753
N-[(2-methoxyphenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 5308685
N-[(3-methoxyphenyl)methyl]-1-quinolin-8-ylsulfonylpiperidine-4-carboxamide
CID 5308709
N-[(2-methoxyphenyl)methyl]-1-(8-quinolinylsulfonyl)-4-piperidinecarboxamide
CID 5308867
N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 15519903
N-(2-methoxyphenyl)-2-[methyl(8-quinolylsulfonyl)amino]acetamide
CID 16010703
3-methyl-2-(quinoline-8-sulfonamido)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 16027196
N-(2-methoxy-5-methylphenyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 20876150
N-[(3-Methoxyphenyl)methyl]-4-[(quinoline-8-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 20880584

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide?
The IUPAC name of N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide (CID 11250820) is N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide?
The canonical SMILES for N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide is CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide?
The InChIKey is ABEPSBWODXCWNX-VATRQPNGSA-N. The full InChI is InChI=1S/C35H48N4O6S/c1-24(2)18-20-39(46(43,44)31-12-8-10-27-11-9-19-36-34(27)31)23-30(40)29-22-26-14-16-28(17-15-26)45-21-7-5-6-13-32(41)38-33(25(3)4)35(42)37-29/h8-12,14-17,19,24-25,29-30,33,40H,5-7,13,18,20-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30+,33-/m0/s1.
What are the key properties of N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide?
N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide has a molecular weight of 652.86 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide is sourced from PubChem (CID 11250820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).