4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide

C30H29N5O3 — CID 67987861

About 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide

4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 67987861) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
• PubChem CID: 67987861
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
• SMILES: COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6c(c5)CCN6)cc4)CCOCC3)nc2)c1
• InChI: InChI=1S/C30H29N5O3/c1-37-26-15-24(16-31-19-26)22-4-7-27(33-17-22)35-29(36)30(9-12-38-13-10-30)25-5-2-20(3-6-25)23-14-21-8-11-32-28(21)34-18-23/h2-7,14-19H,8-13H2,1H3,(H,32,34)(H,33,35,36)
• InChIKey: PHJOETXUVHAJTQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?

The IUPAC name of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (CID 67987861) is 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.

What is the SMILES notation for 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?

The canonical SMILES for 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6c(c5)CCN6)cc4)CCOCC3)nc2)c1.

What is the InChIKey of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?

The InChIKey is PHJOETXUVHAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-37-26-15-24(16-31-19-26)22-4-7-27(33-17-22)35-29(36)30(9-12-38-13-10-30)25-5-2-20(3-6-25)23-14-21-8-11-32-28(21)34-18-23/h2-7,14-19H,8-13H2,1H3,(H,32,34)(H,33,35,36).

What are the key properties of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?

4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 67987861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).