4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene

C44H54Cl4N10O6 — CID 159553026

IUPAC4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(N)[nH]1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.O=C=Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N5O3.C15H24N4O2.C7H3Cl2NO/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24;1-14(2,3)10-8-9(11(16)18-10)12(20)19-7-6-17-13(21)15(19,4)5;8-5-2-1-3-6(7(5)9)10-4-11/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32);8,18H,6-7,16H2,1-5H3,(H,17,21);1-3H
InChIKeyMFQFJLZTJDZPOW-UHFFFAOYSA-N
MW960.79 g/mol
LogP8.82
Rot. Bonds5

About 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene

4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene (PubChem CID 159553026) has the molecular formula C44H54Cl4N10O6 and a molecular weight of 960.79 g/mol. Its IUPAC name is 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene.

Molecular Properties

Compound Name4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene
PubChem CID159553026
Molecular FormulaC44H54Cl4N10O6
Molecular Weight960.79 g/mol
Exact Mass958.30
IUPAC Name4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(N)[nH]1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.O=C=Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N5O3.C15H24N4O2.C7H3Cl2NO/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24;1-14(2,3)10-8-9(11(16)18-10)12(20)19-7-6-17-13(21)15(19,4)5;8-5-2-1-3-6(7(5)9)10-4-11/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32);8,18H,6-7,16H2,1-5H3,(H,17,21);1-3H
InChIKeyMFQFJLZTJDZPOW-UHFFFAOYSA-N
XLogP8.82
TPSA226.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.79
LogP ≤ 58.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene?
The IUPAC name of 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene (CID 159553026) is 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene.
What is the SMILES notation for 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene?
The canonical SMILES for 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(N)[nH]1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.O=C=Nc1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene?
The InChIKey is MFQFJLZTJDZPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O3.C15H24N4O2.C7H3Cl2NO/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24;1-14(2,3)10-8-9(11(16)18-10)12(20)19-7-6-17-13(21)15(19,4)5;8-5-2-1-3-6(7(5)9)10-4-11/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32);8,18H,6-7,16H2,1-5H3,(H,17,21);1-3H.
What are the key properties of 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene?
4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene has a molecular weight of 960.79 g/mol, XLogP of 8.82, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-tert-butyl-1H-pyrrole-3-carbonyl)-3,3-dimethylpiperazin-2-one;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea;1,2-dichloro-3-isocyanatobenzene is sourced from PubChem (CID 159553026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).