1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C31H40N6O — CID 166712701

IUPAC1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CC[C@H](N(C)C)C5)ncc34)nn2C2CCC3CC3CC2)C1
InChIInChI=1S/C31H40N6O/c1-20(38)35-14-12-29-28(19-35)31(33-37(29)24-9-7-21-15-22(21)8-10-24)26-6-4-5-23-16-30(32-17-27(23)26)36-13-11-25(18-36)34(2)3/h4-6,16-17,21-22,24-25H,7-15,18-19H2,1-3H3/t21?,22?,24?,25-/m0/s1
InChIKeyIYGVPURVSQOLKP-ICYIBGNCSA-N
MW512.70 g/mol
LogP4.89
Rot. Bonds4

About 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 166712701) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID166712701
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CC[C@H](N(C)C)C5)ncc34)nn2C2CCC3CC3CC2)C1
InChIInChI=1S/C31H40N6O/c1-20(38)35-14-12-29-28(19-35)31(33-37(29)24-9-7-21-15-22(21)8-10-24)26-6-4-5-23-16-30(32-17-27(23)26)36-13-11-25(18-36)34(2)3/h4-6,16-17,21-22,24-25H,7-15,18-19H2,1-3H3/t21?,22?,24?,25-/m0/s1
InChIKeyIYGVPURVSQOLKP-ICYIBGNCSA-N
XLogP4.89
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-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-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 166712701) is 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc4cc(N5CC[C@H](N(C)C)C5)ncc34)nn2C2CCC3CC3CC2)C1.
What is the InChIKey of 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is IYGVPURVSQOLKP-ICYIBGNCSA-N. The full InChI is InChI=1S/C31H40N6O/c1-20(38)35-14-12-29-28(19-35)31(33-37(29)24-9-7-21-15-22(21)8-10-24)26-6-4-5-23-16-30(32-17-27(23)26)36-13-11-25(18-36)34(2)3/h4-6,16-17,21-22,24-25H,7-15,18-19H2,1-3H3/t21?,22?,24?,25-/m0/s1.
What are the key properties of 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 512.70 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bicyclo[5.1.0]octanyl)-3-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 166712701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).