(2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide

C24H23N5O3 — CID 136970131

IUPAC(2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
SMILESC=CC(=O)N1C[C@H]2CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3[C@H]2C1
InChIInChI=1S/C24H23N5O3/c1-2-20(30)28-13-16-12-26-24-21(23(25)31)22(27-29(24)19(16)14-28)15-8-10-18(11-9-15)32-17-6-4-3-5-7-17/h2-11,16,19,26H,1,12-14H2,(H2,25,31)/t16-,19+/m1/s1
InChIKeyOZXNSRZGLKZDKT-APWZRJJASA-N
MW429.48 g/mol
LogP3.05
Rot. Bonds5

About (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide

(2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide (PubChem CID 136970131) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide.

Molecular Properties

Compound Name(2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
PubChem CID136970131
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name(2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
SMILESC=CC(=O)N1C[C@H]2CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3[C@H]2C1
InChIInChI=1S/C24H23N5O3/c1-2-20(30)28-13-16-12-26-24-21(23(25)31)22(27-29(24)19(16)14-28)15-8-10-18(11-9-15)32-17-6-4-3-5-7-17/h2-11,16,19,26H,1,12-14H2,(H2,25,31)/t16-,19+/m1/s1
InChIKeyOZXNSRZGLKZDKT-APWZRJJASA-N
XLogP3.05
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
The IUPAC name of (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide (CID 136970131) is (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide.
What is the SMILES notation for (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
The canonical SMILES for (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide is C=CC(=O)N1C[C@H]2CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3[C@H]2C1.
What is the InChIKey of (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
The InChIKey is OZXNSRZGLKZDKT-APWZRJJASA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-20(30)28-13-16-12-26-24-21(23(25)31)22(27-29(24)19(16)14-28)15-8-10-18(11-9-15)32-17-6-4-3-5-7-17/h2-11,16,19,26H,1,12-14H2,(H2,25,31)/t16-,19+/m1/s1.
What are the key properties of (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
(2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-11-(4-phenoxyphenyl)-4-prop-2-enoyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide is sourced from PubChem (CID 136970131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).