1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one

C27H36N8O3 — CID 118401278

IUPAC1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(N4CCN(C)C(=O)C4)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20?,21?/m1/s1
InChIKeyKASWWAKZNHBMLP-IGBVOLGGSA-N
MW520.64 g/mol
LogP1.99
Rot. Bonds6

About 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one

1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one (PubChem CID 118401278) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one
PubChem CID118401278
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(N4CCN(C)C(=O)C4)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20?,21?/m1/s1
InChIKeyKASWWAKZNHBMLP-IGBVOLGGSA-N
XLogP1.99
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one (CID 118401278) is 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one is C[C@@H](Oc1nc(-c2cnn(C3CCC(N4CCN(C)C(=O)C4)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one?
The InChIKey is KASWWAKZNHBMLP-IGBVOLGGSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20?,21?/m1/s1.
What are the key properties of 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one?
1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one has a molecular weight of 520.64 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]cyclohexyl]piperazin-2-one is sourced from PubChem (CID 118401278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).