ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate

C23H19N5O3 — CID 4975722

IUPACethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2C1c1ccccc1
InChIInChI=1S/C23H19N5O3/c1-3-30-23(29)17-14(2)31-22-19(18(17)15-8-5-4-6-9-15)21-26-20(27-28(21)13-25-22)16-10-7-11-24-12-16/h4-13,18H,3H2,1-2H3
InChIKeyVFVJUZWCCUFYAX-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.55
Rot. Bonds4

About ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate

ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate (PubChem CID 4975722) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
PubChem CID4975722
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Nameethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2C1c1ccccc1
InChIInChI=1S/C23H19N5O3/c1-3-30-23(29)17-14(2)31-22-19(18(17)15-8-5-4-6-9-15)21-26-20(27-28(21)13-25-22)16-10-7-11-24-12-16/h4-13,18H,3H2,1-2H3
InChIKeyVFVJUZWCCUFYAX-UHFFFAOYSA-N
XLogP3.55
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The IUPAC name of ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate (CID 4975722) is ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The canonical SMILES for ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate is CCOC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2C1c1ccccc1.
What is the InChIKey of ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The InChIKey is VFVJUZWCCUFYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-3-30-23(29)17-14(2)31-22-19(18(17)15-8-5-4-6-9-15)21-26-20(27-28(21)13-25-22)16-10-7-11-24-12-16/h4-13,18H,3H2,1-2H3.
What are the key properties of ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate is sourced from PubChem (CID 4975722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).