(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C29H34ClF2N5O5 — CID 151494139

IUPAC(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CC4CCC2(C(=O)O)CC4)CC3)c1C(F)F
InChIInChI=1S/C29H34ClF2N5O5/c1-35-25(26(31)32)20(33-34-35)15-42-22-5-4-19(30)17-8-12-37(21(24(17)22)14-36-11-2-3-23(36)38)27(39)18-13-16-6-9-29(18,10-7-16)28(40)41/h4-5,16,18,21,26H,2-3,6-15H2,1H3,(H,40,41)/t16?,18-,21+,29?/m0/s1
InChIKeyPPBOYBICLWDWHN-VLECJFDESA-N
MW606.07 g/mol
LogP4.31
Rot. Bonds8

About (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 151494139) has the molecular formula C29H34ClF2N5O5 and a molecular weight of 606.07 g/mol. Its IUPAC name is (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID151494139
Molecular FormulaC29H34ClF2N5O5
Molecular Weight606.07 g/mol
Exact Mass605.22
IUPAC Name(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CC4CCC2(C(=O)O)CC4)CC3)c1C(F)F
InChIInChI=1S/C29H34ClF2N5O5/c1-35-25(26(31)32)20(33-34-35)15-42-22-5-4-19(30)17-8-12-37(21(24(17)22)14-36-11-2-3-23(36)38)27(39)18-13-16-6-9-29(18,10-7-16)28(40)41/h4-5,16,18,21,26H,2-3,6-15H2,1H3,(H,40,41)/t16?,18-,21+,29?/m0/s1
InChIKeyPPBOYBICLWDWHN-VLECJFDESA-N
XLogP4.31
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.07
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 151494139) is (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CC4CCC2(C(=O)O)CC4)CC3)c1C(F)F.
What is the InChIKey of (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is PPBOYBICLWDWHN-VLECJFDESA-N. The full InChI is InChI=1S/C29H34ClF2N5O5/c1-35-25(26(31)32)20(33-34-35)15-42-22-5-4-19(30)17-8-12-37(21(24(17)22)14-36-11-2-3-23(36)38)27(39)18-13-16-6-9-29(18,10-7-16)28(40)41/h4-5,16,18,21,26H,2-3,6-15H2,1H3,(H,40,41)/t16?,18-,21+,29?/m0/s1.
What are the key properties of (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 606.07 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 151494139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).