1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C48H60N8O2 — CID 130440057

IUPAC1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cc(C4=CCCCC4)cc(C4CC4Cn4nc(Nc5cccc(C6CCCCC6)c5)c5c4CCN(C(C)=O)C5)c3)nn2CC2CC2)C1
InChIInChI=1S/C48H60N8O2/c1-31(57)53-20-18-45-43(29-53)48(51-55(45)27-33-16-17-33)50-41-24-37(35-12-7-4-8-13-35)22-38(25-41)42-26-39(42)28-56-46-19-21-54(32(2)58)30-44(46)47(52-56)49-40-15-9-14-36(23-40)34-10-5-3-6-11-34/h9,12,14-15,22-25,33-34,39,42H,3-8,10-11,13,16-21,26-30H2,1-2H3,(H,49,52)(H,50,51)
InChIKeyLIVQQRVXXRFZGD-UHFFFAOYSA-N
MW781.06 g/mol
LogP9.59
Rot. Bonds11

About 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 130440057) has the molecular formula C48H60N8O2 and a molecular weight of 781.06 g/mol. Its IUPAC name is 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID130440057
Molecular FormulaC48H60N8O2
Molecular Weight781.06 g/mol
Exact Mass780.48
IUPAC Name1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cc(C4=CCCCC4)cc(C4CC4Cn4nc(Nc5cccc(C6CCCCC6)c5)c5c4CCN(C(C)=O)C5)c3)nn2CC2CC2)C1
InChIInChI=1S/C48H60N8O2/c1-31(57)53-20-18-45-43(29-53)48(51-55(45)27-33-16-17-33)50-41-24-37(35-12-7-4-8-13-35)22-38(25-41)42-26-39(42)28-56-46-19-21-54(32(2)58)30-44(46)47(52-56)49-40-15-9-14-36(23-40)34-10-5-3-6-11-34/h9,12,14-15,22-25,33-34,39,42H,3-8,10-11,13,16-21,26-30H2,1-2H3,(H,49,52)(H,50,51)
InChIKeyLIVQQRVXXRFZGD-UHFFFAOYSA-N
XLogP9.59
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-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-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 130440057) is 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cc(C4=CCCCC4)cc(C4CC4Cn4nc(Nc5cccc(C6CCCCC6)c5)c5c4CCN(C(C)=O)C5)c3)nn2CC2CC2)C1.
What is the InChIKey of 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is LIVQQRVXXRFZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N8O2/c1-31(57)53-20-18-45-43(29-53)48(51-55(45)27-33-16-17-33)50-41-24-37(35-12-7-4-8-13-35)22-38(25-41)42-26-39(42)28-56-46-19-21-54(32(2)58)30-44(46)47(52-56)49-40-15-9-14-36(23-40)34-10-5-3-6-11-34/h9,12,14-15,22-25,33-34,39,42H,3-8,10-11,13,16-21,26-30H2,1-2H3,(H,49,52)(H,50,51).
What are the key properties of 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 781.06 g/mol, XLogP of 9.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-[[5-acetyl-3-(3-cyclohexylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-5-(cyclohexen-1-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 130440057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).