ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate

C25H23N5O4 — CID 4893007

IUPACethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4N)nc3c2C1c1ccc(OC)cc1
InChIInChI=1S/C25H23N5O4/c1-4-33-25(31)19-14(2)34-24-21(20(19)15-9-11-16(32-3)12-10-15)23-28-22(29-30(23)13-27-24)17-7-5-6-8-18(17)26/h5-13,20H,4,26H2,1-3H3
InChIKeyPUTVWXNVNBBIGY-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.74
Rot. Bonds5

About ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate

ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate (PubChem CID 4893007) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
PubChem CID4893007
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Nameethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4N)nc3c2C1c1ccc(OC)cc1
InChIInChI=1S/C25H23N5O4/c1-4-33-25(31)19-14(2)34-24-21(20(19)15-9-11-16(32-3)12-10-15)23-28-22(29-30(23)13-27-24)17-7-5-6-8-18(17)26/h5-13,20H,4,26H2,1-3H3
InChIKeyPUTVWXNVNBBIGY-UHFFFAOYSA-N
XLogP3.74
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate with MolForge

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Related Compounds

ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4975970
ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4975722
1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 4897294
1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640666
(2R)-2-(4-methoxyphenyl)-6-naphthalen-1-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 41134361
2-[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
CID 3933565
1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 40971474
2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
CID 136698105
1-[(13S)-13-(furan-2-yl)-4-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7641293
1-[(13R)-4,11-dimethyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640801
4-(2-methoxyphenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4545670
1-[(13R)-11-methyl-4-(phenoxymethyl)-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The IUPAC name of ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate (CID 4893007) is ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The canonical SMILES for ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate is CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4N)nc3c2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The InChIKey is PUTVWXNVNBBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-4-33-25(31)19-14(2)34-24-21(20(19)15-9-11-16(32-3)12-10-15)23-28-22(29-30(23)13-27-24)17-7-5-6-8-18(17)26/h5-13,20H,4,26H2,1-3H3.
What are the key properties of ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate is sourced from PubChem (CID 4893007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).