N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide

C31H19N5O4 — CID 58570138

IUPACN-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide
SMILESCCC(=O)c1ccc2nc3c4ccc5c(=O)n6c7cc(C(=O)NC)ccc7nc6c6ccc(c(=O)n3c2c1)c4c56
InChIInChI=1S/C31H19N5O4/c1-3-24(37)14-4-10-20-22(12-14)35-27(33-20)16-6-9-19-26-17(7-8-18(25(16)26)30(35)39)28-34-21-11-5-15(29(38)32-2)13-23(21)36(28)31(19)40/h4-13H,3H2,1-2H3,(H,32,38)
InChIKeyYMBDPWUFNGLYRT-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.30
Rot. Bonds3

About N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide

N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide (PubChem CID 58570138) has the molecular formula C31H19N5O4 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide.

Molecular Properties

Compound NameN-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide
PubChem CID58570138
Molecular FormulaC31H19N5O4
Molecular Weight525.52 g/mol
Exact Mass525.14
IUPAC NameN-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide
SMILESCCC(=O)c1ccc2nc3c4ccc5c(=O)n6c7cc(C(=O)NC)ccc7nc6c6ccc(c(=O)n3c2c1)c4c56
InChIInChI=1S/C31H19N5O4/c1-3-24(37)14-4-10-20-22(12-14)35-27(33-20)16-6-9-19-26-17(7-8-18(25(16)26)30(35)39)28-34-21-11-5-15(29(38)32-2)13-23(21)36(28)31(19)40/h4-13H,3H2,1-2H3,(H,32,38)
InChIKeyYMBDPWUFNGLYRT-UHFFFAOYSA-N
XLogP4.30
TPSA114.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
The IUPAC name of N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide (CID 58570138) is N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide.
What is the SMILES notation for N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
The canonical SMILES for N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide is CCC(=O)c1ccc2nc3c4ccc5c(=O)n6c7cc(C(=O)NC)ccc7nc6c6ccc(c(=O)n3c2c1)c4c56.
What is the InChIKey of N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
The InChIKey is YMBDPWUFNGLYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5O4/c1-3-24(37)14-4-10-20-22(12-14)35-27(33-20)16-6-9-19-26-17(7-8-18(25(16)26)30(35)39)28-34-21-11-5-15(29(38)32-2)13-23(21)36(28)31(19)40/h4-13H,3H2,1-2H3,(H,32,38).
What are the key properties of N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-11,25-dioxo-21-propanoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide is sourced from PubChem (CID 58570138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).