methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate

C29H16N4O4 — CID 146510416

IUPACmethyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n1c2ccccc2nc41
InChIInChI=1S/C29H16N4O4/c1-37-23(34)13-14-6-11-22-20(12-14)31-27-16-8-7-15-24-17(9-10-18(25(16)24)29(36)33(22)27)28(35)32-21-5-3-2-4-19(21)30-26(15)32/h2-12H,13H2,1H3
InChIKeyJLORGHZYXREVOV-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.06
Rot. Bonds2

About methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate

methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate (PubChem CID 146510416) has the molecular formula C29H16N4O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate
PubChem CID146510416
Molecular FormulaC29H16N4O4
Molecular Weight484.47 g/mol
Exact Mass484.12
IUPAC Namemethyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n1c2ccccc2nc41
InChIInChI=1S/C29H16N4O4/c1-37-23(34)13-14-6-11-22-20(12-14)31-27-16-8-7-15-24-17(9-10-18(25(16)24)29(36)33(22)27)28(35)32-21-5-3-2-4-19(21)30-26(15)32/h2-12H,13H2,1H3
InChIKeyJLORGHZYXREVOV-UHFFFAOYSA-N
XLogP4.06
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate 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 methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate?
The IUPAC name of methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate (CID 146510416) is methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate.
What is the SMILES notation for methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate?
The canonical SMILES for methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate is COC(=O)Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n1c2ccccc2nc41.
What is the InChIKey of methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate?
The InChIKey is JLORGHZYXREVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4O4/c1-37-23(34)13-14-6-11-22-20(12-14)31-27-16-8-7-15-24-17(9-10-18(25(16)24)29(36)33(22)27)28(35)32-21-5-3-2-4-19(21)30-26(15)32/h2-12H,13H2,1H3.
What are the key properties of methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate?
methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate has a molecular weight of 484.47 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate is sourced from PubChem (CID 146510416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).