5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C36H42N10O4 — CID 46906655

IUPAC5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCNc1cccc2c1C(=O)c1cccc3c1c-2nn3CCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CN(C)C)n2C)cn1C
InChIInChI=1S/C36H42N10O4/c1-42(2)17-15-37-25-11-7-9-23-31(25)34(48)24-10-8-12-26-32(24)33(23)41-46(26)18-16-38-35(49)28-19-22(20-44(28)5)39-36(50)27-13-14-29(45(27)6)40-30(47)21-43(3)4/h7-14,19-20,37H,15-18,21H2,1-6H3,(H,38,49)(H,39,50)(H,40,47)
InChIKeyUJUJJCMBNYQTLA-UHFFFAOYSA-N
MW678.80 g/mol
LogP3.08
Rot. Bonds13

About 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 46906655) has the molecular formula C36H42N10O4 and a molecular weight of 678.80 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID46906655
Molecular FormulaC36H42N10O4
Molecular Weight678.80 g/mol
Exact Mass678.34
IUPAC Name5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCNc1cccc2c1C(=O)c1cccc3c1c-2nn3CCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CN(C)C)n2C)cn1C
InChIInChI=1S/C36H42N10O4/c1-42(2)17-15-37-25-11-7-9-23-31(25)34(48)24-10-8-12-26-32(24)33(23)41-46(26)18-16-38-35(49)28-19-22(20-44(28)5)39-36(50)27-13-14-29(45(27)6)40-30(47)21-43(3)4/h7-14,19-20,37H,15-18,21H2,1-6H3,(H,38,49)(H,39,50)(H,40,47)
InChIKeyUJUJJCMBNYQTLA-UHFFFAOYSA-N
XLogP3.08
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 46906655) is 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is CN(C)CCNc1cccc2c1C(=O)c1cccc3c1c-2nn3CCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CN(C)C)n2C)cn1C.
What is the InChIKey of 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is UJUJJCMBNYQTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O4/c1-42(2)17-15-37-25-11-7-9-23-31(25)34(48)24-10-8-12-26-32(24)33(23)41-46(26)18-16-38-35(49)28-19-22(20-44(28)5)39-36(50)27-13-14-29(45(27)6)40-30(47)21-43(3)4/h7-14,19-20,37H,15-18,21H2,1-6H3,(H,38,49)(H,39,50)(H,40,47).
What are the key properties of 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 678.80 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 46906655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).