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

C31H29N5O6S — CID 170963322

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

(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170963322) has the molecular formula C31H29N5O6S and a molecular weight of 599.67 g/mol. Its IUPAC name is (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170963322
• Molecular Formula: C31H29N5O6S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.18
• IUPAC Name: (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: Cn1c(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)Oc2ccccc2S4)OCCO3)cc2cnccc21
• InChI: InChI=1S/C31H29N5O6S/c1-35-21(12-20-15-32-9-8-22(20)35)16-33-30(39)23-14-31(40-10-11-41-31)18-36(23)28(37)17-34-29(38)19-6-7-27-25(13-19)42-24-4-2-3-5-26(24)43-27/h2-9,12-13,15,23H,10-11,14,16-18H2,1H3,(H,33,39)(H,34,38)/t23-/m0/s1
• InChIKey: GGBGMLCZKXSRKK-QHCPKHFHSA-N
• XLogP: 3.22
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170963322) is (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

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

The canonical SMILES for (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is Cn1c(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)Oc2ccccc2S4)OCCO3)cc2cnccc21.

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

The InChIKey is GGBGMLCZKXSRKK-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29N5O6S/c1-35-21(12-20-15-32-9-8-22(20)35)16-33-30(39)23-14-31(40-10-11-41-31)18-36(23)28(37)17-34-29(38)19-6-7-27-25(13-19)42-24-4-2-3-5-26(24)43-27/h2-9,12-13,15,23H,10-11,14,16-18H2,1H3,(H,33,39)(H,34,38)/t23-/m0/s1.

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

(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170963322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).