methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C28H35N3O3 — CID 126418812

IUPACmethyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C28H35N3O3/c1-17(2)18-7-9-22-19(13-18)8-10-23-27(3,11-6-12-28(22,23)4)16-31-14-20-24(29-30-25(20)32)21(15-31)26(33)34-5/h7,9,13-15,17,23H,6,8,10-12,16H2,1-5H3,(H,30,32)/t23-,27+,28-/m1/s1
InChIKeyBJFMLQOTWLSHOA-KEKPKEOLSA-N
MW461.61 g/mol
LogP5.30
Rot. Bonds4

About methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 126418812) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID126418812
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Namemethyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C28H35N3O3/c1-17(2)18-7-9-22-19(13-18)8-10-23-27(3,11-6-12-28(22,23)4)16-31-14-20-24(29-30-25(20)32)21(15-31)26(33)34-5/h7,9,13-15,17,23H,6,8,10-12,16H2,1-5H3,(H,30,32)/t23-,27+,28-/m1/s1
InChIKeyBJFMLQOTWLSHOA-KEKPKEOLSA-N
XLogP5.30
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 126418812) is methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is BJFMLQOTWLSHOA-KEKPKEOLSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-17(2)18-7-9-22-19(13-18)8-10-23-27(3,11-6-12-28(22,23)4)16-31-14-20-24(29-30-25(20)32)21(15-31)26(33)34-5/h7,9,13-15,17,23H,6,8,10-12,16H2,1-5H3,(H,30,32)/t23-,27+,28-/m1/s1.
What are the key properties of methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 126418812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).