4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C30H34ClFN4O2 — CID 153177586

About 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 153177586) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 153177586
• Molecular Formula: C30H34ClFN4O2
• Molecular Weight: 537.08 g/mol
• Exact Mass: 536.24
• IUPAC Name: 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@H]1CC[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C1
• InChI: InChI=1S/C30H34ClFN4O2/c1-18-10-11-19(2)36(17-18)29-24-16-25(31)26(23-15-21(37)14-20-8-5-6-9-22(20)23)27(32)28(24)33-30(34-29)38-13-7-12-35(3)4/h5-6,8-9,14-16,18-19,37H,7,10-13,17H2,1-4H3/t18-,19-/m0/s1
• InChIKey: WFMWCMOMDULSNK-OALUTQOASA-N
• XLogP: 6.90
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.08
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 153177586) is 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is C[C@H]1CC[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C1.

What is the InChIKey of 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is WFMWCMOMDULSNK-OALUTQOASA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-18-10-11-19(2)36(17-18)29-24-16-25(31)26(23-15-21(37)14-20-8-5-6-9-22(20)23)27(32)28(24)33-30(34-29)38-13-7-12-35(3)4/h5-6,8-9,14-16,18-19,37H,7,10-13,17H2,1-4H3/t18-,19-/m0/s1.

What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 537.08 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 153177586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).