1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

C29H34F3N3O3 — CID 157295887

IUPAC1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1OC1CCc2cccnc21)CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H34F3N3O3/c30-29(31,32)23-5-3-19-7-10-34(14-21(19)12-23)16-25(36)13-22-15-35(24-8-11-37-18-24)17-27(22)38-26-6-4-20-2-1-9-33-28(20)26/h1-3,5,9,12,22,24,26-27H,4,6-8,10-11,13-18H2/t22?,24?,26?,27-/m0/s1
InChIKeyBBIMTYSSJFTCJR-GQLKGODYSA-N
MW529.60 g/mol
LogP4.21
Rot. Bonds7

About 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (PubChem CID 157295887) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
PubChem CID157295887
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC Name1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1OC1CCc2cccnc21)CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H34F3N3O3/c30-29(31,32)23-5-3-19-7-10-34(14-21(19)12-23)16-25(36)13-22-15-35(24-8-11-37-18-24)17-27(22)38-26-6-4-20-2-1-9-33-28(20)26/h1-3,5,9,12,22,24,26-27H,4,6-8,10-11,13-18H2/t22?,24?,26?,27-/m0/s1
InChIKeyBBIMTYSSJFTCJR-GQLKGODYSA-N
XLogP4.21
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The IUPAC name of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (CID 157295887) is 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The canonical SMILES for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is O=C(CC1CN(C2CCOC2)C[C@@H]1OC1CCc2cccnc21)CN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The InChIKey is BBIMTYSSJFTCJR-GQLKGODYSA-N. The full InChI is InChI=1S/C29H34F3N3O3/c30-29(31,32)23-5-3-19-7-10-34(14-21(19)12-23)16-25(36)13-22-15-35(24-8-11-37-18-24)17-27(22)38-26-6-4-20-2-1-9-33-28(20)26/h1-3,5,9,12,22,24,26-27H,4,6-8,10-11,13-18H2/t22?,24?,26?,27-/m0/s1.
What are the key properties of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one has a molecular weight of 529.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is sourced from PubChem (CID 157295887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).