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

C29H31N5O3 — CID 46842426

IUPAC9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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(NCCN5CCOCC5)cn4c32)cc1
InChIInChI=1S/C29H31N5O3/c1-36-23-9-6-21(7-10-23)12-14-33-28-27(24-4-2-3-5-25(24)29(33)35)31-26-11-8-22(20-34(26)28)30-13-15-32-16-18-37-19-17-32/h2-11,20,30H,12-19H2,1H3
InChIKeyXZGVUFDRHKFZIY-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.80
Rot. Bonds8

About 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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 46842426) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842426
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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(NCCN5CCOCC5)cn4c32)cc1
InChIInChI=1S/C29H31N5O3/c1-36-23-9-6-21(7-10-23)12-14-33-28-27(24-4-2-3-5-25(24)29(33)35)31-26-11-8-22(20-34(26)28)30-13-15-32-16-18-37-19-17-32/h2-11,20,30H,12-19H2,1H3
InChIKeyXZGVUFDRHKFZIY-UHFFFAOYSA-N
XLogP3.80
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842426) is 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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(NCCN5CCOCC5)cn4c32)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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 XZGVUFDRHKFZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-36-23-9-6-21(7-10-23)12-14-33-28-27(24-4-2-3-5-25(24)29(33)35)31-26-11-8-22(20-34(26)28)30-13-15-32-16-18-37-19-17-32/h2-11,20,30H,12-19H2,1H3.
What are the key properties of 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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 497.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)ethyl]-13-(2-morpholin-4-ylethylamino)-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 46842426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).