[2-[[(3S,6S,9aS)-3-[3-(4-methoxy-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

C29H32N4O6PS+ — CID 176805788

About [2-[[(3S,6S,9aS)-3-[3-(4-methoxy-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-(4-methoxy-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 176805788) has the molecular formula C29H32N4O6PS+ and a molecular weight of 595.64 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[3-(4-methoxy-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-(4-methoxy-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: 176805788
• Molecular Formula: C29H32N4O6PS+
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.18
• IUPAC Name: [2-[[(3S,6S,9aS)-3-[3-(4-methoxy-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: COc1ccncc1C1CN(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/C29H31N4O6PS/c1-39-24-9-10-30-13-21(24)19-14-32(15-19)29(36)23-7-6-20-3-2-4-22(28(35)33(20)23)31-27(34)26-12-18-11-17(16-40(37)38)5-8-25(18)41-26/h5,8-13,19-20,22-23H,2-4,6-7,14-16H2,1H3,(H-,31,34,37,38)/p+1/t20-,22-,23-/m0/s1
• InChIKey: BASQLGPVBCOBJT-PMVMPFDFSA-O
• XLogP: 3.81
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	3.81
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-(4-methoxy-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-(4-methoxy-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 176805788) is [2-[[(3S,6S,9aS)-3-[3-(4-methoxy-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-(4-methoxy-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-(4-methoxy-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 COc1ccncc1C1CN(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-(4-methoxy-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 BASQLGPVBCOBJT-PMVMPFDFSA-O. The full InChI is InChI=1S/C29H31N4O6PS/c1-39-24-9-10-30-13-21(24)19-14-32(15-19)29(36)23-7-6-20-3-2-4-22(28(35)33(20)23)31-27(34)26-12-18-11-17(16-40(37)38)5-8-25(18)41-26/h5,8-13,19-20,22-23H,2-4,6-7,14-16H2,1H3,(H-,31,34,37,38)/p+1/t20-,22-,23-/m0/s1.

What are the key properties of [2-[[(3S,6S,9aS)-3-[3-(4-methoxy-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-(4-methoxy-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 595.64 g/mol, XLogP of 3.81, 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-(4-methoxy-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 176805788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).