1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C27H33N5O3 — CID 139382564

IUPAC1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCO[C@H]1CCN(c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)C1
InChIInChI=1S/C27H33N5O3/c1-18(33)30-11-7-25-24(17-30)27(29-32(25)20-8-12-35-13-9-20)22-5-3-4-19-14-26(28-15-23(19)22)31-10-6-21(16-31)34-2/h3-5,14-15,20-21H,6-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyROMWDCOVDQHIMD-NRFANRHFSA-N
MW475.59 g/mol
LogP3.58
Rot. Bonds4

About 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139382564) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139382564
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCO[C@H]1CCN(c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)C1
InChIInChI=1S/C27H33N5O3/c1-18(33)30-11-7-25-24(17-30)27(29-32(25)20-8-12-35-13-9-20)22-5-3-4-19-14-26(28-15-23(19)22)31-10-6-21(16-31)34-2/h3-5,14-15,20-21H,6-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyROMWDCOVDQHIMD-NRFANRHFSA-N
XLogP3.58
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139382564) is 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CO[C@H]1CCN(c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)C1.
What is the InChIKey of 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ROMWDCOVDQHIMD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18(33)30-11-7-25-24(17-30)27(29-32(25)20-8-12-35-13-9-20)22-5-3-4-19-14-26(28-15-23(19)22)31-10-6-21(16-31)34-2/h3-5,14-15,20-21H,6-13,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 475.59 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139382564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).