N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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

C30H36N6O4S — CID 129233631

About N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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 129233631) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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: 129233631
• Molecular Formula: C30H36N6O4S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.25
• IUPAC Name: N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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]3CC[C@@H](NC(=O)/C=C/CN(C)C)C3)sc3nccc1c23
• InChI: InChI=1S/C30H36N6O4S/c1-17(2)40-21-10-11-22(18(3)15-21)36-23-12-13-31-29-25(23)26(34-30(36)39)27(41-29)28(38)33-20-9-8-19(16-20)32-24(37)7-6-14-35(4)5/h6-7,10-13,15,17,19-20H,8-9,14,16H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/b7-6+/t19-,20+/m1/s1
• InChIKey: NYHDOTGPIIXMTM-HEVSSNLLSA-N
• XLogP: 4.96
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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 129233631) is N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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]3CC[C@@H](NC(=O)/C=C/CN(C)C)C3)sc3nccc1c23.

What is the InChIKey of N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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 NYHDOTGPIIXMTM-HEVSSNLLSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-17(2)40-21-10-11-22(18(3)15-21)36-23-12-13-31-29-25(23)26(34-30(36)39)27(41-29)28(38)33-20-9-8-19(16-20)32-24(37)7-6-14-35(4)5/h6-7,10-13,15,17,19-20H,8-9,14,16H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/b7-6+/t19-,20+/m1/s1.

What are the key properties of N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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 576.72 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclopentyl]-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 129233631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).