(1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide

C30H37N5O6S — CID 175598412

IUPAC(1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCCC1C(=O)N1CCc2cccc(O[C@H]3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1CCOC1=O
InChIInChI=1S/C30H37N5O6S/c1-31-27(36)21-6-2-3-7-22(21)28(37)35-12-9-19-5-4-8-24(26(19)23(35)17-34-13-14-40-30(34)39)41-20-10-11-33(16-20)29(38)25-15-32-18-42-25/h4-5,8,15,18,20-23H,2-3,6-7,9-14,16-17H2,1H3,(H,31,36)/t20-,21+,22?,23+/m0/s1
InChIKeyKDUZOIXEJWCUMQ-FAIQAOAUSA-N
MW595.72 g/mol
LogP2.87
Rot. Bonds7

About (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide

(1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide (PubChem CID 175598412) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide
PubChem CID175598412
Molecular FormulaC30H37N5O6S
Molecular Weight595.72 g/mol
Exact Mass595.25
IUPAC Name(1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCCC1C(=O)N1CCc2cccc(O[C@H]3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1CCOC1=O
InChIInChI=1S/C30H37N5O6S/c1-31-27(36)21-6-2-3-7-22(21)28(37)35-12-9-19-5-4-8-24(26(19)23(35)17-34-13-14-40-30(34)39)41-20-10-11-33(16-20)29(38)25-15-32-18-42-25/h4-5,8,15,18,20-23H,2-3,6-7,9-14,16-17H2,1H3,(H,31,36)/t20-,21+,22?,23+/m0/s1
InChIKeyKDUZOIXEJWCUMQ-FAIQAOAUSA-N
XLogP2.87
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide
CID 175598632
1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 166793242
cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175133016
2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 166492762
cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 151114290
(1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598769
tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate
CID 156770355
cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 175140367
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
CID 175927786
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170173607
2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170098971
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 151392923

Frequently Asked Questions

What is the IUPAC name of (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide (CID 175598412) is (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide is CNC(=O)[C@@H]1CCCCC1C(=O)N1CCc2cccc(O[C@H]3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1CCOC1=O.
What is the InChIKey of (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is KDUZOIXEJWCUMQ-FAIQAOAUSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-31-27(36)21-6-2-3-7-22(21)28(37)35-12-9-19-5-4-8-24(26(19)23(35)17-34-13-14-40-30(34)39)41-20-10-11-33(16-20)29(38)25-15-32-18-42-25/h4-5,8,15,18,20-23H,2-3,6-7,9-14,16-17H2,1H3,(H,31,36)/t20-,21+,22?,23+/m0/s1.
What are the key properties of (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide?
(1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-methyl-2-[(1S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 175598412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).