cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide

C30H34ClN5O5 — CID 166492754

IUPACcis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3noc4ncccc34)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C30H34ClN5O5/c1-32-28(38)18-6-2-3-7-19(18)30(39)36-15-12-20-22(31)10-11-25(27(20)24(36)16-35-14-5-9-26(35)37)40-17-23-21-8-4-13-33-29(21)41-34-23/h4,8,10-11,13,18-19,24H,2-3,5-7,9,12,14-17H2,1H3,(H,32,38)/t18-,19+,24+/m0/s1
InChIKeyQZQLQBGLKNHQSZ-XLNZFTOWSA-N
MW580.09 g/mol
LogP4.06
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide

cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 166492754) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
PubChem CID166492754
Molecular FormulaC30H34ClN5O5
Molecular Weight580.09 g/mol
Exact Mass579.22
IUPAC Namecis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3noc4ncccc34)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C30H34ClN5O5/c1-32-28(38)18-6-2-3-7-19(18)30(39)36-15-12-20-22(31)10-11-25(27(20)24(36)16-35-14-5-9-26(35)37)40-17-23-21-8-4-13-33-29(21)41-34-23/h4,8,10-11,13,18-19,24H,2-3,5-7,9,12,14-17H2,1H3,(H,32,38)/t18-,19+,24+/m0/s1
InChIKeyQZQLQBGLKNHQSZ-XLNZFTOWSA-N
XLogP4.06
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 175598425
cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 166492676
2-[(1S)-5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598523
2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170245767
1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927918
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-ethylcyclopentanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927802
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170100218
2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170100009
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[3-(dihydroxymethyl)bicyclo[2.2.1]heptane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 170099302
(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 175598761
cis-(1S,2R)-2-[5-chloro-8-[[1-cyclopropyl-5-(difluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 163563246

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide (CID 166492754) is cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3noc4ncccc34)c2[C@H]1CN1CCCC1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is QZQLQBGLKNHQSZ-XLNZFTOWSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c1-32-28(38)18-6-2-3-7-19(18)30(39)36-15-12-20-22(31)10-11-25(27(20)24(36)16-35-14-5-9-26(35)37)40-17-23-21-8-4-13-33-29(21)41-34-23/h4,8,10-11,13,18-19,24H,2-3,5-7,9,12,14-17H2,1H3,(H,32,38)/t18-,19+,24+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 580.09 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 166492754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).