2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

C30H25N5O4 — CID 135699184

IUPAC2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
SMILESCc1[nH]c(C(=O)N/N=C/c2c(O)ccc3ccccc23)c(C)c1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C30H25N5O4/c1-17-27(29(38)34-31-15-23-21-9-5-3-7-19(21)11-13-25(23)36)18(2)33-28(17)30(39)35-32-16-24-22-10-6-4-8-20(22)12-14-26(24)37/h3-16,33,36-37H,1-2H3,(H,34,38)(H,35,39)/b31-15+,32-16+
InChIKeyAFYVKIGNWFTMCK-IHXWQEJPSA-N
MW519.56 g/mol
LogP4.88
Rot. Bonds6

About 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (PubChem CID 135699184) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
PubChem CID135699184
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Name2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
SMILESCc1[nH]c(C(=O)N/N=C/c2c(O)ccc3ccccc23)c(C)c1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C30H25N5O4/c1-17-27(29(38)34-31-15-23-21-9-5-3-7-19(21)11-13-25(23)36)18(2)33-28(17)30(39)35-32-16-24-22-10-6-4-8-20(22)12-14-26(24)37/h3-16,33,36-37H,1-2H3,(H,34,38)(H,35,39)/b31-15+,32-16+
InChIKeyAFYVKIGNWFTMCK-IHXWQEJPSA-N
XLogP4.88
TPSA139.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
4-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135400287
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-iodo-1H-pyrazole-5-carboxamide
CID 135443025
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 2643236
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 135679597
2-amino-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135770382
4-(dimethylamino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135465938

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (CID 135699184) is 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is Cc1[nH]c(C(=O)N/N=C/c2c(O)ccc3ccccc23)c(C)c1C(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The InChIKey is AFYVKIGNWFTMCK-IHXWQEJPSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-17-27(29(38)34-31-15-23-21-9-5-3-7-19(21)11-13-25(23)36)18(2)33-28(17)30(39)35-32-16-24-22-10-6-4-8-20(22)12-14-26(24)37/h3-16,33,36-37H,1-2H3,(H,34,38)(H,35,39)/b31-15+,32-16+.
What are the key properties of 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide has a molecular weight of 519.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 135699184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).