4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C25H29ClN6O4 — CID 135757328

About 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 135757328) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• PubChem CID: 135757328
• Molecular Formula: C25H29ClN6O4
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: COC1CN(CCNc2nc3ccccc3c(=O)[nH]2)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
• InChI: InChI=1S/C25H29ClN6O4/c1-35-20-13-32(10-8-28-25-30-18-5-3-2-4-14(18)23(33)31-25)9-6-19(20)29-24(34)16-12-17(26)21(27)15-7-11-36-22(15)16/h2-5,12,19-20H,6-11,13,27H2,1H3,(H,29,34)(H2,28,30,31,33)
• InChIKey: XNLSEMMPSNSCRY-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 134.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 135757328) is 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The canonical SMILES for 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COC1CN(CCNc2nc3ccccc3c(=O)[nH]2)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2.

What is the InChIKey of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The InChIKey is XNLSEMMPSNSCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-35-20-13-32(10-8-28-25-30-18-5-3-2-4-14(18)23(33)31-25)9-6-19(20)29-24(34)16-12-17(26)21(27)15-7-11-36-22(15)16/h2-5,12,19-20H,6-11,13,27H2,1H3,(H,29,34)(H2,28,30,31,33).

What are the key properties of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 513.00 g/mol, XLogP of 2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[3-methoxy-1-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 135757328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).