[4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C29H35N5O4 — CID 58885758

About [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58885758) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 58885758
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: COc1ccnc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1OC
• InChI: InChI=1S/C29H35N5O4/c1-36-25-9-12-31-24(27(25)37-2)19-38-26-17-22(18-32-28(26)30)20-5-7-21(8-6-20)29(35)34-15-10-23(11-16-34)33-13-3-4-14-33/h5-9,12,17-18,23H,3-4,10-11,13-16,19H2,1-2H3,(H2,30,32)
• InChIKey: SXFTUWJERLSIPB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58885758) is [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is COc1ccnc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1OC.

What is the InChIKey of [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is SXFTUWJERLSIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-36-25-9-12-31-24(27(25)37-2)19-38-26-17-22(18-32-28(26)30)20-5-7-21(8-6-20)29(35)34-15-10-23(11-16-34)33-13-3-4-14-33/h5-9,12,17-18,23H,3-4,10-11,13-16,19H2,1-2H3,(H2,30,32).

What are the key properties of [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 517.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58885758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).