3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one

C30H46N2O2Si — CID 101198770

About 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one

3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one (PubChem CID 101198770) has the molecular formula C30H46N2O2Si and a molecular weight of 494.80 g/mol. Its IUPAC name is 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
• PubChem CID: 101198770
• Molecular Formula: C30H46N2O2Si
• Molecular Weight: 494.80 g/mol
• Exact Mass: 494.33
• IUPAC Name: 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
• SMILES: C=C(C(C)=O)[C@H]1C[C@@H]2c3c(c4ccccc4n3C)C[C@H]([C@H]1CO[Si](C(C)C)(C(C)C)C(C)C)N2C
• InChI: InChI=1S/C30H46N2O2Si/c1-18(2)35(19(3)4,20(5)6)34-17-26-24(21(7)22(8)33)15-29-30-25(16-28(26)31(29)9)23-13-11-12-14-27(23)32(30)10/h11-14,18-20,24,26,28-29H,7,15-17H2,1-6,8-10H3/t24-,26+,28-,29-/m1/s1
• InChIKey: JEGGLGYRNNHDEF-OVCWXOKGSA-N
• XLogP: 7.05
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.80
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?

The IUPAC name of 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one (CID 101198770) is 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one.

What is the SMILES notation for 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?

The canonical SMILES for 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one is C=C(C(C)=O)[C@H]1C[C@@H]2c3c(c4ccccc4n3C)C[C@H]([C@H]1CO[Si](C(C)C)(C(C)C)C(C)C)N2C.

What is the InChIKey of 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?

The InChIKey is JEGGLGYRNNHDEF-OVCWXOKGSA-N. The full InChI is InChI=1S/C30H46N2O2Si/c1-18(2)35(19(3)4,20(5)6)34-17-26-24(21(7)22(8)33)15-29-30-25(16-28(26)31(29)9)23-13-11-12-14-27(23)32(30)10/h11-14,18-20,24,26,28-29H,7,15-17H2,1-6,8-10H3/t24-,26+,28-,29-/m1/s1.

What are the key properties of 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?

3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one has a molecular weight of 494.80 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one is sourced from PubChem (CID 101198770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).