(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H26N4O7S — CID 170963258

About (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170963258) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 g/mol. Its IUPAC name is (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170963258
• Molecular Formula: C30H26N4O7S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.15
• IUPAC Name: (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3o1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2
• InChI: InChI=1S/C30H26N4O7S/c35-27(16-33-28(36)18-5-6-26-24(12-18)41-23-3-1-2-4-25(23)42-26)34-17-30(38-9-10-39-30)13-21(34)29(37)32-15-20-11-19-14-31-8-7-22(19)40-20/h1-8,11-12,14,21H,9-10,13,15-17H2,(H,32,37)(H,33,36)/t21-/m0/s1
• InChIKey: FOKQUVBWBJRGJY-NRFANRHFSA-N
• XLogP: 3.47
• TPSA: 132.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170963258) is (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3o1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2.

What is the InChIKey of (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is FOKQUVBWBJRGJY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26N4O7S/c35-27(16-33-28(36)18-5-6-26-24(12-18)41-23-3-1-2-4-25(23)42-26)34-17-30(38-9-10-39-30)13-21(34)29(37)32-15-20-11-19-14-31-8-7-22(19)40-20/h1-8,11-12,14,21H,9-10,13,15-17H2,(H,32,37)(H,33,36)/t21-/m0/s1.

What are the key properties of (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170963258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).