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

C36H41N5O6 — CID 5016535

IUPACN-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C36H41N5O6/c1-24-34(36(45)41(40(24)2)28-10-4-3-5-11-28)27-20-31(47-33(21-27)46-23-26-17-15-25(22-42)16-18-26)35(44)38-19-9-8-14-32(43)39-30-13-7-6-12-29(30)37/h3-7,10-13,15-18,20,27,33,42H,8-9,14,19,21-23,37H2,1-2H3,(H,38,44)(H,39,43)
InChIKeyUUJRLGJSHAQXLP-UHFFFAOYSA-N
MW639.75 g/mol
LogP4.41
Rot. Bonds13

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

N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 5016535) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID5016535
Molecular FormulaC36H41N5O6
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC NameN-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C36H41N5O6/c1-24-34(36(45)41(40(24)2)28-10-4-3-5-11-28)27-20-31(47-33(21-27)46-23-26-17-15-25(22-42)16-18-26)35(44)38-19-9-8-14-32(43)39-30-13-7-6-12-29(30)37/h3-7,10-13,15-18,20,27,33,42H,8-9,14,19,21-23,37H2,1-2H3,(H,38,44)(H,39,43)
InChIKeyUUJRLGJSHAQXLP-UHFFFAOYSA-N
XLogP4.41
TPSA149.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.75
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 5016535) is N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c(C2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UUJRLGJSHAQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-24-34(36(45)41(40(24)2)28-10-4-3-5-11-28)27-20-31(47-33(21-27)46-23-26-17-15-25(22-42)16-18-26)35(44)38-19-9-8-14-32(43)39-30-13-7-6-12-29(30)37/h3-7,10-13,15-18,20,27,33,42H,8-9,14,19,21-23,37H2,1-2H3,(H,38,44)(H,39,43).
What are the key properties of N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 4.41, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 5016535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).