1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one

C22H22N4O3 — CID 125166545

IUPAC1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one
SMILESC[C@H](C(=O)N1CCc2c(c(CO)nn2C)C1)N1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C22H22N4O3/c1-13(21(28)25-10-9-18-16(11-25)17(12-27)23-24(18)2)26-19-8-4-6-14-5-3-7-15(20(14)19)22(26)29/h3-8,13,27H,9-12H2,1-2H3/t13-/m1/s1
InChIKeyMZBNOWOEUTVYOI-CYBMUJFWSA-N
MW390.44 g/mol
LogP2.00
Rot. Bonds3

About 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one

1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one (PubChem CID 125166545) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one
PubChem CID125166545
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one
SMILESC[C@H](C(=O)N1CCc2c(c(CO)nn2C)C1)N1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C22H22N4O3/c1-13(21(28)25-10-9-18-16(11-25)17(12-27)23-24(18)2)26-19-8-4-6-14-5-3-7-15(20(14)19)22(26)29/h3-8,13,27H,9-12H2,1-2H3/t13-/m1/s1
InChIKeyMZBNOWOEUTVYOI-CYBMUJFWSA-N
XLogP2.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one?
The IUPAC name of 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one (CID 125166545) is 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one is C[C@H](C(=O)N1CCc2c(c(CO)nn2C)C1)N1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one?
The InChIKey is MZBNOWOEUTVYOI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(21(28)25-10-9-18-16(11-25)17(12-27)23-24(18)2)26-19-8-4-6-14-5-3-7-15(20(14)19)22(26)29/h3-8,13,27H,9-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one?
1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one has a molecular weight of 390.44 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]benzo[cd]indol-2-one is sourced from PubChem (CID 125166545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).