ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C29H25N5O3 — CID 10163512

IUPACethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccc(-c4ccccc4)cc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C29H25N5O3/c1-3-37-29(35)27-25-17-33-26(15-19-9-11-21(12-10-19)20-7-5-4-6-8-20)31-32-28(33)23-16-22(36-2)13-14-24(23)34(25)18-30-27/h4-14,16,18H,3,15,17H2,1-2H3
InChIKeySXWNWYYJXKZSOQ-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.94
Rot. Bonds6

About ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 10163512) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID10163512
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Nameethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccc(-c4ccccc4)cc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C29H25N5O3/c1-3-37-29(35)27-25-17-33-26(15-19-9-11-21(12-10-19)20-7-5-4-6-8-20)31-32-28(33)23-16-22(36-2)13-14-24(23)34(25)18-30-27/h4-14,16,18H,3,15,17H2,1-2H3
InChIKeySXWNWYYJXKZSOQ-UHFFFAOYSA-N
XLogP4.94
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 10163512) is ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(Cc3ccc(-c4ccccc4)cc3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is SXWNWYYJXKZSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-3-37-29(35)27-25-17-33-26(15-19-9-11-21(12-10-19)20-7-5-4-6-8-20)31-32-28(33)23-16-22(36-2)13-14-24(23)34(25)18-30-27/h4-14,16,18H,3,15,17H2,1-2H3.
What are the key properties of ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-[(4-phenylphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 10163512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).