trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate

C29H22N2O7 — CID 137313857

IUPACtrimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate
SMILESCOC(=O)c1c2c3c(c4ccccc4[nH]c3c3nc4ccccc4c13)C(C(C)=O)(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C29H22N2O7/c1-13(32)29(28(35)38-4)22-15-10-6-8-12-17(15)31-25-21(22)19(23(29)27(34)37-3)20(26(33)36-2)18-14-9-5-7-11-16(14)30-24(18)25/h5-12,23,31H,1-4H3
InChIKeyRMASBZPWKSPBEQ-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.08
Rot. Bonds4

About trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate

trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate (PubChem CID 137313857) has the molecular formula C29H22N2O7 and a molecular weight of 510.50 g/mol. Its IUPAC name is trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate
PubChem CID137313857
Molecular FormulaC29H22N2O7
Molecular Weight510.50 g/mol
Exact Mass510.14
IUPAC Nametrimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate
SMILESCOC(=O)c1c2c3c(c4ccccc4[nH]c3c3nc4ccccc4c13)C(C(C)=O)(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C29H22N2O7/c1-13(32)29(28(35)38-4)22-15-10-6-8-12-17(15)31-25-21(22)19(23(29)27(34)37-3)20(26(33)36-2)18-14-9-5-7-11-16(14)30-24(18)25/h5-12,23,31H,1-4H3
InChIKeyRMASBZPWKSPBEQ-UHFFFAOYSA-N
XLogP4.08
TPSA124.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate 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 trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate?
The IUPAC name of trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate (CID 137313857) is trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate.
What is the SMILES notation for trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate?
The canonical SMILES for trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate is COC(=O)c1c2c3c(c4ccccc4[nH]c3c3nc4ccccc4c13)C(C(C)=O)(C(=O)OC)C2C(=O)OC.
What is the InChIKey of trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate?
The InChIKey is RMASBZPWKSPBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O7/c1-13(32)29(28(35)38-4)22-15-10-6-8-12-17(15)31-25-21(22)19(23(29)27(34)37-3)20(26(33)36-2)18-14-9-5-7-11-16(14)30-24(18)25/h5-12,23,31H,1-4H3.
What are the key properties of trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate?
trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate has a molecular weight of 510.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 14-acetyl-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1,3,5,7,9,11,15(23),16,18,20-decaene-11,13,14-tricarboxylate is sourced from PubChem (CID 137313857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).