4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C25H27N3O5 — CID 2134566

IUPAC4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILES[H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1cc(OC)c(OC)c(OC)c1)CCCN4CCC3
InChIInChI=1S/C25H27N3O5/c1-30-19-12-16(13-20(31-2)23(19)32-3)27-25(29)18-11-15-10-14-6-4-8-28-9-5-7-17(21(14)28)22(15)33-24(18)26/h10-13,26H,4-9H2,1-3H3,(H,27,29)/b26-24-
InChIKeyRPENRDZJMWUVEW-LCUIJRPUSA-N
MW449.51 g/mol
LogP3.89
Rot. Bonds5

About 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 2134566) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound Name4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID2134566
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILES[H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1cc(OC)c(OC)c(OC)c1)CCCN4CCC3
InChIInChI=1S/C25H27N3O5/c1-30-19-12-16(13-20(31-2)23(19)32-3)27-25(29)18-11-15-10-14-6-4-8-28-9-5-7-17(21(14)28)22(15)33-24(18)26/h10-13,26H,4-9H2,1-3H3,(H,27,29)/b26-24-
InChIKeyRPENRDZJMWUVEW-LCUIJRPUSA-N
XLogP3.89
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 2134566) is 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is [H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1cc(OC)c(OC)c(OC)c1)CCCN4CCC3.
What is the InChIKey of 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is RPENRDZJMWUVEW-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-30-19-12-16(13-20(31-2)23(19)32-3)27-25(29)18-11-15-10-14-6-4-8-28-9-5-7-17(21(14)28)22(15)33-24(18)26/h10-13,26H,4-9H2,1-3H3,(H,27,29)/b26-24-.
What are the key properties of 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 2134566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).