(2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

C41H46N6O4 — CID 142894367

About (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

(2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (PubChem CID 142894367) has the molecular formula C41H46N6O4 and a molecular weight of 686.86 g/mol. Its IUPAC name is (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

Molecular Properties

• Compound Name: (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
• PubChem CID: 142894367
• Molecular Formula: C41H46N6O4
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.36
• IUPAC Name: (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
• SMILES: C#N.CC(C)Oc1ccc([C@@H]2NC(=O)c3cccc4c3N2CCC4)cc1.CC(C)Oc1ccc([C@H]2NC(=O)c3cccc4c3N2CC[C@@H]4N)cc1
• InChI: InChI=1S/C20H23N3O2.C20H22N2O2.CHN/c1-12(2)25-14-8-6-13(7-9-14)19-22-20(24)16-5-3-4-15-17(21)10-11-23(19)18(15)16;1-13(2)24-16-10-8-15(9-11-16)19-21-20(23)17-7-3-5-14-6-4-12-22(19)18(14)17;1-2/h3-9,12,17,19H,10-11,21H2,1-2H3,(H,22,24);3,5,7-11,13,19H,4,6,12H2,1-2H3,(H,21,23);1H/t17-,19-;19-;/m01./s1
• InChIKey: JFUFZPVVFSGCPN-DUZBRRCBSA-N
• XLogP: 6.93
• TPSA: 132.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?

The IUPAC name of (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (CID 142894367) is (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

What is the SMILES notation for (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?

The canonical SMILES for (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is C#N.CC(C)Oc1ccc([C@@H]2NC(=O)c3cccc4c3N2CCC4)cc1.CC(C)Oc1ccc([C@H]2NC(=O)c3cccc4c3N2CC[C@@H]4N)cc1.

What is the InChIKey of (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?

The InChIKey is JFUFZPVVFSGCPN-DUZBRRCBSA-N. The full InChI is InChI=1S/C20H23N3O2.C20H22N2O2.CHN/c1-12(2)25-14-8-6-13(7-9-14)19-22-20(24)16-5-3-4-15-17(21)10-11-23(19)18(15)16;1-13(2)24-16-10-8-15(9-11-16)19-21-20(23)17-7-3-5-14-6-4-12-22(19)18(14)17;1-2/h3-9,12,17,19H,10-11,21H2,1-2H3,(H,22,24);3,5,7-11,13,19H,4,6,12H2,1-2H3,(H,21,23);1H/t17-,19-;19-;/m01./s1.

What are the key properties of (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?

(2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one has a molecular weight of 686.86 g/mol, XLogP of 6.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is sourced from PubChem (CID 142894367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).