methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate

C23H15N3O7 — CID 10433632

IUPACmethyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCO)C4=O)nc1
InChIInChI=1S/C23H15N3O7/c1-33-23(32)11-2-7-16(24-10-11)26-21(30)14-5-3-12-17-13(4-6-15(18(14)17)22(26)31)20(29)25(8-9-27)19(12)28/h2-7,10,27H,8-9H2,1H3
InChIKeyAKFWKEBYEPFNJV-UHFFFAOYSA-N
MW445.39 g/mol
LogP1.41
Rot. Bonds4

About methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate

methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate (PubChem CID 10433632) has the molecular formula C23H15N3O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate
PubChem CID10433632
Molecular FormulaC23H15N3O7
Molecular Weight445.39 g/mol
Exact Mass445.09
IUPAC Namemethyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCO)C4=O)nc1
InChIInChI=1S/C23H15N3O7/c1-33-23(32)11-2-7-16(24-10-11)26-21(30)14-5-3-12-17-13(4-6-15(18(14)17)22(26)31)20(29)25(8-9-27)19(12)28/h2-7,10,27H,8-9H2,1H3
InChIKeyAKFWKEBYEPFNJV-UHFFFAOYSA-N
XLogP1.41
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate (CID 10433632) is methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCO)C4=O)nc1.
What is the InChIKey of methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate?
The InChIKey is AKFWKEBYEPFNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O7/c1-33-23(32)11-2-7-16(24-10-11)26-21(30)14-5-3-12-17-13(4-6-15(18(14)17)22(26)31)20(29)25(8-9-27)19(12)28/h2-7,10,27H,8-9H2,1H3.
What are the key properties of methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate?
methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate has a molecular weight of 445.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 10433632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).