1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide

C29H31N5O4 — CID 123210701

IUPAC1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide
SMILESCN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC(C)(C)C(OCc3ccccc3)C4)c2)C1=O
InChIInChI=1S/C29H31N5O4/c1-28(2)17-22-21(16-23(28)38-18-20-7-5-4-6-8-20)25(26(30)35)32-34(22)24-15-19(10-13-31-24)9-11-29(37)12-14-33(3)27(29)36/h4-8,10,13,15,23,37H,12,14,16-18H2,1-3H3,(H2,30,35)
InChIKeyNDMYTORHXSWZLR-UHFFFAOYSA-N
MW513.60 g/mol
LogP2.02
Rot. Bonds5

About 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide

1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide (PubChem CID 123210701) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide
PubChem CID123210701
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide
SMILESCN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC(C)(C)C(OCc3ccccc3)C4)c2)C1=O
InChIInChI=1S/C29H31N5O4/c1-28(2)17-22-21(16-23(28)38-18-20-7-5-4-6-8-20)25(26(30)35)32-34(22)24-15-19(10-13-31-24)9-11-29(37)12-14-33(3)27(29)36/h4-8,10,13,15,23,37H,12,14,16-18H2,1-3H3,(H2,30,35)
InChIKeyNDMYTORHXSWZLR-UHFFFAOYSA-N
XLogP2.02
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide?
The IUPAC name of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide (CID 123210701) is 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide?
The canonical SMILES for 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide is CN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC(C)(C)C(OCc3ccccc3)C4)c2)C1=O.
What is the InChIKey of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide?
The InChIKey is NDMYTORHXSWZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-28(2)17-22-21(16-23(28)38-18-20-7-5-4-6-8-20)25(26(30)35)32-34(22)24-15-19(10-13-31-24)9-11-29(37)12-14-33(3)27(29)36/h4-8,10,13,15,23,37H,12,14,16-18H2,1-3H3,(H2,30,35).
What are the key properties of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide?
1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 123210701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).