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

C30H36ClF2N5O5 — CID 163563246

IUPACcis-(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
SMILESC[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C4CC4)c3C(F)F)c2C1CN1CCCC1=O
InChIInChI=1S/C30H36ClF2N5O5/c1-30(29(41)42)12-3-2-5-19(30)28(40)37-14-11-18-20(31)9-10-23(25(18)22(37)15-36-13-4-6-24(36)39)43-16-21-26(27(32)33)38(35-34-21)17-7-8-17/h9-10,17,19,22,27H,2-8,11-16H2,1H3,(H,41,42)/t19-,22?,30-/m0/s1
InChIKeyFTBDBKHNSVCEPP-BWPMBXIDSA-N
MW620.10 g/mol
LogP5.11
Rot. Bonds9

About 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

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 (PubChem CID 163563246) has the molecular formula C30H36ClF2N5O5 and a molecular weight of 620.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID163563246
Molecular FormulaC30H36ClF2N5O5
Molecular Weight620.10 g/mol
Exact Mass619.24
IUPAC Namecis-(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
SMILESC[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C4CC4)c3C(F)F)c2C1CN1CCCC1=O
InChIInChI=1S/C30H36ClF2N5O5/c1-30(29(41)42)12-3-2-5-19(30)28(40)37-14-11-18-20(31)9-10-23(25(18)22(37)15-36-13-4-6-24(36)39)43-16-21-26(27(32)33)38(35-34-21)17-7-8-17/h9-10,17,19,22,27H,2-8,11-16H2,1H3,(H,41,42)/t19-,22?,30-/m0/s1
InChIKeyFTBDBKHNSVCEPP-BWPMBXIDSA-N
XLogP5.11
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.10
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C4CC4)c3C(F)F)c2C1CN1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is FTBDBKHNSVCEPP-BWPMBXIDSA-N. The full InChI is InChI=1S/C30H36ClF2N5O5/c1-30(29(41)42)12-3-2-5-19(30)28(40)37-14-11-18-20(31)9-10-23(25(18)22(37)15-36-13-4-6-24(36)39)43-16-21-26(27(32)33)38(35-34-21)17-7-8-17/h9-10,17,19,22,27H,2-8,11-16H2,1H3,(H,41,42)/t19-,22?,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 620.10 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163563246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).