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

C28H34ClF2N5O5 — CID 170099302

IUPAC1-[[(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
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2C4CCC(C4)C2C(O)O)CC3)c1C(F)F
InChIInChI=1S/C28H34ClF2N5O5/c1-34-25(26(30)31)18(32-33-34)13-41-20-7-6-17(29)16-8-10-36(19(24(16)20)12-35-9-2-3-21(35)37)27(38)22-14-4-5-15(11-14)23(22)28(39)40/h6-7,14-15,19,22-23,26,28,39-40H,2-5,8-13H2,1H3/t14?,15?,19-,22?,23?/m1/s1
InChIKeyICVNNZQQEQONGS-LOLMAXRWSA-N
MW594.06 g/mol
LogP3.01
Rot. Bonds8

About 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

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 (PubChem CID 170099302) has the molecular formula C28H34ClF2N5O5 and a molecular weight of 594.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID170099302
Molecular FormulaC28H34ClF2N5O5
Molecular Weight594.06 g/mol
Exact Mass593.22
IUPAC Name1-[[(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
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2C4CCC(C4)C2C(O)O)CC3)c1C(F)F
InChIInChI=1S/C28H34ClF2N5O5/c1-34-25(26(30)31)18(32-33-34)13-41-20-7-6-17(29)16-8-10-36(19(24(16)20)12-35-9-2-3-21(35)37)27(38)22-14-4-5-15(11-14)23(22)28(39)40/h6-7,14-15,19,22-23,26,28,39-40H,2-5,8-13H2,1H3/t14?,15?,19-,22?,23?/m1/s1
InChIKeyICVNNZQQEQONGS-LOLMAXRWSA-N
XLogP3.01
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2C4CCC(C4)C2C(O)O)CC3)c1C(F)F.
What is the InChIKey of 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?
The InChIKey is ICVNNZQQEQONGS-LOLMAXRWSA-N. The full InChI is InChI=1S/C28H34ClF2N5O5/c1-34-25(26(30)31)18(32-33-34)13-41-20-7-6-17(29)16-8-10-36(19(24(16)20)12-35-9-2-3-21(35)37)27(38)22-14-4-5-15(11-14)23(22)28(39)40/h6-7,14-15,19,22-23,26,28,39-40H,2-5,8-13H2,1H3/t14?,15?,19-,22?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.06 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170099302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).