N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide

C30H31N5O2 — CID 123806001

About N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide

N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide (PubChem CID 123806001) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide
• PubChem CID: 123806001
• Molecular Formula: C30H31N5O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.25
• IUPAC Name: N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(C2C3CC2c2ncnc(N)c2C(c2ccc(Oc4ccccc4)cc2)=N3)CC1
• InChI: InChI=1S/C30H31N5O2/c1-2-25(36)34-20-12-8-18(9-13-20)26-23-16-24(26)35-28(27-29(23)32-17-33-30(27)31)19-10-14-22(15-11-19)37-21-6-4-3-5-7-21/h2-7,10-11,14-15,17-18,20,23-24,26H,1,8-9,12-13,16H2,(H,34,36)(H2,31,32,33)
• InChIKey: MIYKACPDTRXADP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide (CID 123806001) is N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(C2C3CC2c2ncnc(N)c2C(c2ccc(Oc4ccccc4)cc2)=N3)CC1.

What is the InChIKey of N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide?

The InChIKey is MIYKACPDTRXADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-2-25(36)34-20-12-8-18(9-13-20)26-23-16-24(26)35-28(27-29(23)32-17-33-30(27)31)19-10-14-22(15-11-19)37-21-6-4-3-5-7-21/h2-7,10-11,14-15,17-18,20,23-24,26H,1,8-9,12-13,16H2,(H,34,36)(H2,31,32,33).

What are the key properties of N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide?

N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide has a molecular weight of 493.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 123806001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).