4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide

C32H38N4O6 — CID 3634833

IUPAC4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCCCN3CCCC3=O)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H38N4O6/c1-22-30(32(40)36(34(22)2)26-8-4-3-5-9-26)25-18-27(31(39)33-15-7-17-35-16-6-10-28(35)38)42-29(19-25)41-21-24-13-11-23(20-37)12-14-24/h3-5,8-9,11-14,18,25,29,37H,6-7,10,15-17,19-21H2,1-2H3,(H,33,39)
InChIKeyMBSMVMVJIKIPLT-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.04
Rot. Bonds11

About 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide

4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3634833) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3634833
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCCCN3CCCC3=O)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H38N4O6/c1-22-30(32(40)36(34(22)2)26-8-4-3-5-9-26)25-18-27(31(39)33-15-7-17-35-16-6-10-28(35)38)42-29(19-25)41-21-24-13-11-23(20-37)12-14-24/h3-5,8-9,11-14,18,25,29,37H,6-7,10,15-17,19-21H2,1-2H3,(H,33,39)
InChIKeyMBSMVMVJIKIPLT-UHFFFAOYSA-N
XLogP3.04
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 3634833) is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c(C2C=C(C(=O)NCCCN3CCCC3=O)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MBSMVMVJIKIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-22-30(32(40)36(34(22)2)26-8-4-3-5-9-26)25-18-27(31(39)33-15-7-17-35-16-6-10-28(35)38)42-29(19-25)41-21-24-13-11-23(20-37)12-14-24/h3-5,8-9,11-14,18,25,29,37H,6-7,10,15-17,19-21H2,1-2H3,(H,33,39).
What are the key properties of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3634833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).