ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

C25H29N3O4 — CID 154942705

IUPACethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCOC(=O)N1CC[C@H]2[C@H](C1)c1cccc3c1N2[C@@H](C)C(=O)N3Cc1ccc(OC)cc1
InChIInChI=1S/C25H29N3O4/c1-4-32-25(30)26-13-12-21-20(15-26)19-6-5-7-22-23(19)28(21)16(2)24(29)27(22)14-17-8-10-18(31-3)11-9-17/h5-11,16,20-21H,4,12-15H2,1-3H3/t16-,20+,21-/m0/s1
InChIKeyFTMJYUDQTXEPSL-DQLDELGASA-N
MW435.52 g/mol
LogP3.76
Rot. Bonds4

About ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (PubChem CID 154942705) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
PubChem CID154942705
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCOC(=O)N1CC[C@H]2[C@H](C1)c1cccc3c1N2[C@@H](C)C(=O)N3Cc1ccc(OC)cc1
InChIInChI=1S/C25H29N3O4/c1-4-32-25(30)26-13-12-21-20(15-26)19-6-5-7-22-23(19)28(21)16(2)24(29)27(22)14-17-8-10-18(31-3)11-9-17/h5-11,16,20-21H,4,12-15H2,1-3H3/t16-,20+,21-/m0/s1
InChIKeyFTMJYUDQTXEPSL-DQLDELGASA-N
XLogP3.76
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The IUPAC name of ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (CID 154942705) is ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.
What is the SMILES notation for ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The canonical SMILES for ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is CCOC(=O)N1CC[C@H]2[C@H](C1)c1cccc3c1N2[C@@H](C)C(=O)N3Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The InChIKey is FTMJYUDQTXEPSL-DQLDELGASA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-32-25(30)26-13-12-21-20(15-26)19-6-5-7-22-23(19)28(21)16(2)24(29)27(22)14-17-8-10-18(31-3)11-9-17/h5-11,16,20-21H,4,12-15H2,1-3H3/t16-,20+,21-/m0/s1.
What are the key properties of ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is sourced from PubChem (CID 154942705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).