11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C26H38N8O3 — CID 67960359

IUPAC11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC(C)C(CNC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cn[nH]n1)C3)NC(=O)CN(C)C
InChIInChI=1S/C26H38N8O3/c1-5-16(2)21(30-23(35)15-33(3)4)14-27-20-10-9-17-7-6-8-18-11-22(34(24(17)18)26(20)37)25(36)28-12-19-13-29-32-31-19/h6-8,13,16,20-22,27H,5,9-12,14-15H2,1-4H3,(H,28,36)(H,30,35)(H,29,31,32)
InChIKeyVJCCNZZULIYUMX-UHFFFAOYSA-N
MW510.64 g/mol
LogP0.38
Rot. Bonds11

About 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 67960359) has the molecular formula C26H38N8O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID67960359
Molecular FormulaC26H38N8O3
Molecular Weight510.64 g/mol
Exact Mass510.31
IUPAC Name11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC(C)C(CNC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cn[nH]n1)C3)NC(=O)CN(C)C
InChIInChI=1S/C26H38N8O3/c1-5-16(2)21(30-23(35)15-33(3)4)14-27-20-10-9-17-7-6-8-18-11-22(34(24(17)18)26(20)37)25(36)28-12-19-13-29-32-31-19/h6-8,13,16,20-22,27H,5,9-12,14-15H2,1-4H3,(H,28,36)(H,30,35)(H,29,31,32)
InChIKeyVJCCNZZULIYUMX-UHFFFAOYSA-N
XLogP0.38
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 67960359) is 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CCC(C)C(CNC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cn[nH]n1)C3)NC(=O)CN(C)C.
What is the InChIKey of 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is VJCCNZZULIYUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O3/c1-5-16(2)21(30-23(35)15-33(3)4)14-27-20-10-9-17-7-6-8-18-11-22(34(24(17)18)26(20)37)25(36)28-12-19-13-29-32-31-19/h6-8,13,16,20-22,27H,5,9-12,14-15H2,1-4H3,(H,28,36)(H,30,35)(H,29,31,32).
What are the key properties of 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 67960359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).