7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H29N5O6 — CID 174197001

About 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 174197001) has the molecular formula C30H29N5O6 and a molecular weight of 555.59 g/mol. Its IUPAC name is 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 174197001
• Molecular Formula: C30H29N5O6
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.21
• IUPAC Name: 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(=O)N1CC2(CC1C(=O)NCc1cc3cnccc3[nH]1)OCCO2)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C30H29N5O6/c36-27(18-33-28(37)20-6-8-24(9-7-20)41-23-4-2-1-3-5-23)35-19-30(39-12-13-40-30)15-26(35)29(38)32-17-22-14-21-16-31-11-10-25(21)34-22/h1-11,14,16,26,34H,12-13,15,17-19H2,(H,32,38)(H,33,37)
• InChIKey: MDXDRJCVNFDEQT-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 174197001) is 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(CC1C(=O)NCc1cc3cnccc3[nH]1)OCCO2)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is MDXDRJCVNFDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O6/c36-27(18-33-28(37)20-6-8-24(9-7-20)41-23-4-2-1-3-5-23)35-19-30(39-12-13-40-30)15-26(35)29(38)32-17-22-14-21-16-31-11-10-25(21)34-22/h1-11,14,16,26,34H,12-13,15,17-19H2,(H,32,38)(H,33,37).

What are the key properties of 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 174197001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).