dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate

C28H30N2O5 — CID 101201086

IUPACdimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2c3ccccc3cc3ccccc23)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C28H30N2O5/c1-16(2)29(17(3)4)30-25(23(27(32)34-5)24(26(30)31)28(33)35-6)22-20-13-9-7-11-18(20)15-19-12-8-10-14-21(19)22/h7-17,25H,1-6H3
InChIKeyDOAKHEAGKBKEPH-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.55
Rot. Bonds6

About dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate

dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate (PubChem CID 101201086) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
PubChem CID101201086
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namedimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2c3ccccc3cc3ccccc23)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C28H30N2O5/c1-16(2)29(17(3)4)30-25(23(27(32)34-5)24(26(30)31)28(33)35-6)22-20-13-9-7-11-18(20)15-19-12-8-10-14-21(19)22/h7-17,25H,1-6H3
InChIKeyDOAKHEAGKBKEPH-UHFFFAOYSA-N
XLogP4.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
CID 16759074
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
CID 11362724
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497314
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
CID 69397508
methyl (E)-3-(benzylamino)-2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
CID 69397512
methyl 3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
CID 69397513
ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 155343117
methyl (4S)-1,3,6-trimethyl-4-naphthalen-2-yl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822614
methyl (4R)-1,3,6-trimethyl-4-naphthalen-2-yl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822615
Dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate
CID 101201085

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate (CID 101201086) is dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2c3ccccc3cc3ccccc23)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is DOAKHEAGKBKEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-16(2)29(17(3)4)30-25(23(27(32)34-5)24(26(30)31)28(33)35-6)22-20-13-9-7-11-18(20)15-19-12-8-10-14-21(19)22/h7-17,25H,1-6H3.
What are the key properties of dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate?
dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101201086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).