[2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium

C31H37N5O5PS+ — CID 176806348

About [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium

[2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium (PubChem CID 176806348) has the molecular formula C31H37N5O5PS+ and a molecular weight of 622.71 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium
• PubChem CID: 176806348
• Molecular Formula: C31H37N5O5PS+
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.22
• IUPAC Name: [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium
• SMILES: Cc1cc(N(C)C)ncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C[P+](=O)O)ccc5s4)C(=O)N32)C1
• InChI: InChI=1S/C31H36N5O5PS/c1-18-11-28(34(2)3)32-14-23(18)21-15-35(16-21)31(39)25-9-8-22-5-4-6-24(30(38)36(22)25)33-29(37)27-13-20-12-19(17-42(40)41)7-10-26(20)43-27/h7,10-14,21-22,24-25H,4-6,8-9,15-17H2,1-3H3,(H-,33,37,40,41)/p+1/t22-,24-,25-/m0/s1
• InChIKey: IKFLFWCOAZDUDV-HVCNVCAESA-O
• XLogP: 4.17
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium?

The IUPAC name of [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium (CID 176806348) is [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium.

What is the SMILES notation for [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium?

The canonical SMILES for [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium is Cc1cc(N(C)C)ncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C[P+](=O)O)ccc5s4)C(=O)N32)C1.

What is the InChIKey of [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium?

The InChIKey is IKFLFWCOAZDUDV-HVCNVCAESA-O. The full InChI is InChI=1S/C31H36N5O5PS/c1-18-11-28(34(2)3)32-14-23(18)21-15-35(16-21)31(39)25-9-8-22-5-4-6-24(30(38)36(22)25)33-29(37)27-13-20-12-19(17-42(40)41)7-10-26(20)43-27/h7,10-14,21-22,24-25H,4-6,8-9,15-17H2,1-3H3,(H-,33,37,40,41)/p+1/t22-,24-,25-/m0/s1.

What are the key properties of [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium?

[2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium has a molecular weight of 622.71 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium is sourced from PubChem (CID 176806348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).