9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

C29H25N5O2 — CID 46842423

IUPAC9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCc5cccnc5)cn4c32)cc1
InChIInChI=1S/C29H25N5O2/c1-36-23-11-8-20(9-12-23)14-16-33-28-27(24-6-2-3-7-25(24)29(33)35)32-26-13-10-22(19-34(26)28)31-18-21-5-4-15-30-17-21/h2-13,15,17,19,31H,14,16,18H2,1H3
InChIKeyYMIQVUIBWOJUPW-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.06
Rot. Bonds7

About 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (PubChem CID 46842423) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842423
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCc5cccnc5)cn4c32)cc1
InChIInChI=1S/C29H25N5O2/c1-36-23-11-8-20(9-12-23)14-16-33-28-27(24-6-2-3-7-25(24)29(33)35)32-26-13-10-22(19-34(26)28)31-18-21-5-4-15-30-17-21/h2-13,15,17,19,31H,14,16,18H2,1H3
InChIKeyYMIQVUIBWOJUPW-UHFFFAOYSA-N
XLogP5.06
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The IUPAC name of 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842423) is 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The canonical SMILES for 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is COc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCc5cccnc5)cn4c32)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The InChIKey is YMIQVUIBWOJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-36-23-11-8-20(9-12-23)14-16-33-28-27(24-6-2-3-7-25(24)29(33)35)32-26-13-10-22(19-34(26)28)31-18-21-5-4-15-30-17-21/h2-13,15,17,19,31H,14,16,18H2,1H3.
What are the key properties of 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one has a molecular weight of 475.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)ethyl]-13-(pyridin-3-ylmethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is sourced from PubChem (CID 46842423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).