1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H33BrN6O2 — CID 10281655

IUPAC1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIInChI=1S/C29H33BrN6O2/c1-19(37)35-13-9-28-26(18-35)29(21-2-4-22(30)5-3-21)33-36(28)17-23(38)16-34-11-7-20(8-12-34)24-15-32-27-6-10-31-14-25(24)27/h2-6,10,14-15,20,23,32,38H,7-9,11-13,16-18H2,1H3
InChIKeyCATVTVJHXCBXCN-UHFFFAOYSA-N
MW577.53 g/mol
LogP4.33
Rot. Bonds6

About 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10281655) has the molecular formula C29H33BrN6O2 and a molecular weight of 577.53 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID10281655
Molecular FormulaC29H33BrN6O2
Molecular Weight577.53 g/mol
Exact Mass576.18
IUPAC Name1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIInChI=1S/C29H33BrN6O2/c1-19(37)35-13-9-28-26(18-35)29(21-2-4-22(30)5-3-21)33-36(28)17-23(38)16-34-11-7-20(8-12-34)24-15-32-27-6-10-31-14-25(24)27/h2-6,10,14-15,20,23,32,38H,7-9,11-13,16-18H2,1H3
InChIKeyCATVTVJHXCBXCN-UHFFFAOYSA-N
XLogP4.33
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-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-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10281655) is 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is CATVTVJHXCBXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN6O2/c1-19(37)35-13-9-28-26(18-35)29(21-2-4-22(30)5-3-21)33-36(28)17-23(38)16-34-11-7-20(8-12-34)24-15-32-27-6-10-31-14-25(24)27/h2-6,10,14-15,20,23,32,38H,7-9,11-13,16-18H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 577.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10281655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).