1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid

C30H37F4N3O3 — CID 164924536

IUPAC1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(N3CCC(N4CCC(C(=O)O)CC4)CC3)cc2F)N1CC(C)(F)F
InChIInChI=1S/C30H37F4N3O3/c1-18-13-20-14-23(38)3-4-24(20)28(37(18)17-30(2,33)34)27-25(31)15-22(16-26(27)32)36-11-7-21(8-12-36)35-9-5-19(6-10-35)29(39)40/h3-4,14-16,18-19,21,28,38H,5-13,17H2,1-2H3,(H,39,40)/t18-,28+/m1/s1
InChIKeyDRGOOJQWDKZDHZ-WRHNGFHOSA-N
MW563.64 g/mol
LogP5.43
Rot. Bonds6

About 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid

1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 164924536) has the molecular formula C30H37F4N3O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
PubChem CID164924536
Molecular FormulaC30H37F4N3O3
Molecular Weight563.64 g/mol
Exact Mass563.28
IUPAC Name1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(N3CCC(N4CCC(C(=O)O)CC4)CC3)cc2F)N1CC(C)(F)F
InChIInChI=1S/C30H37F4N3O3/c1-18-13-20-14-23(38)3-4-24(20)28(37(18)17-30(2,33)34)27-25(31)15-22(16-26(27)32)36-11-7-21(8-12-36)35-9-5-19(6-10-35)29(39)40/h3-4,14-16,18-19,21,28,38H,5-13,17H2,1-2H3,(H,39,40)/t18-,28+/m1/s1
InChIKeyDRGOOJQWDKZDHZ-WRHNGFHOSA-N
XLogP5.43
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid (CID 164924536) is 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid is C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(N3CCC(N4CCC(C(=O)O)CC4)CC3)cc2F)N1CC(C)(F)F.
What is the InChIKey of 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is DRGOOJQWDKZDHZ-WRHNGFHOSA-N. The full InChI is InChI=1S/C30H37F4N3O3/c1-18-13-20-14-23(38)3-4-24(20)28(37(18)17-30(2,33)34)27-25(31)15-22(16-26(27)32)36-11-7-21(8-12-36)35-9-5-19(6-10-35)29(39)40/h3-4,14-16,18-19,21,28,38H,5-13,17H2,1-2H3,(H,39,40)/t18-,28+/m1/s1.
What are the key properties of 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 563.64 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164924536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).