N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C34H38N6O6S — CID 139497211

About N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 139497211) has the molecular formula C34H38N6O6S and a molecular weight of 658.78 g/mol. Its IUPAC name is N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 139497211
• Molecular Formula: C34H38N6O6S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.26
• IUPAC Name: N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(OC(C)C)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)/C=C/CN4C=C5OCCO[C@H]5C4)C3)sc3nccc1c23
• InChI: InChI=1S/C34H38N6O6S/c1-20(2)46-23-8-9-24(21(3)16-23)40-25-10-11-35-33-29(25)30(37-34(40)43)31(47-33)32(42)36-22-6-4-13-39(17-22)28(41)7-5-12-38-18-26-27(19-38)45-15-14-44-26/h5,7-11,16,18,20,22,27H,4,6,12-15,17,19H2,1-3H3,(H,36,42)(H,37,43)/b7-5+/t22-,27+/m1/s1
• InChIKey: NWYKREZSOWEVKW-HTQDAPIGSA-N
• XLogP: 4.92
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 139497211) is N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(OC(C)C)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)/C=C/CN4C=C5OCCO[C@H]5C4)C3)sc3nccc1c23.

What is the InChIKey of N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is NWYKREZSOWEVKW-HTQDAPIGSA-N. The full InChI is InChI=1S/C34H38N6O6S/c1-20(2)46-23-8-9-24(21(3)16-23)40-25-10-11-35-33-29(25)30(37-34(40)43)31(47-33)32(42)36-22-6-4-13-39(17-22)28(41)7-5-12-38-18-26-27(19-38)45-15-14-44-26/h5,7-11,16,18,20,22,27H,4,6,12-15,17,19H2,1-3H3,(H,36,42)(H,37,43)/b7-5+/t22-,27+/m1/s1.

What are the key properties of N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 658.78 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(E)-4-[(7aS)-2,3,7,7a-tetrahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]but-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 139497211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).