4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide

C₄₇H₅₇ClN₈O₅ — CID 166488410

About 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide

4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide (PubChem CID 166488410) has the molecular formula C₄₇H₅₇ClN₈O₅ and a molecular weight of 849.48 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide
• PubChem CID: 166488410
• Molecular Formula: C₄₇H₅₇ClN₈O₅
• Molecular Weight: 849.48 g/mol
• Exact Mass: 848.41
• IUPAC Name: 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide
• SMILES: CC(C)c1cnc2cc(C(=O)NCCN3CCC(C(=O)N4CCC(O)(Cn5cnc6cc(OCCN7CCNCC7)ccc6c5=O)CC4)C(c4ccccc4)C3)ccc2c1Cl
• InChI: InChI=1S/C47H57ClN8O5/c1-32(2)39-28-51-41-26-34(8-10-37(41)43(39)48)44(57)50-17-23-54-18-12-36(40(29-54)33-6-4-3-5-7-33)45(58)55-19-13-47(60,14-20-55)30-56-31-52-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53/h3-11,26-28,31-32,36,40,49,60H,12-25,29-30H2,1-2H3,(H,50,57)
• InChIKey: XFEJETDEUGZBBA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.48
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide?

The IUPAC name of 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide (CID 166488410) is 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide?

The canonical SMILES for 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide is CC(C)c1cnc2cc(C(=O)NCCN3CCC(C(=O)N4CCC(O)(Cn5cnc6cc(OCCN7CCNCC7)ccc6c5=O)CC4)C(c4ccccc4)C3)ccc2c1Cl.

What is the InChIKey of 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide?

The InChIKey is XFEJETDEUGZBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN8O5/c1-32(2)39-28-51-41-26-34(8-10-37(41)43(39)48)44(57)50-17-23-54-18-12-36(40(29-54)33-6-4-3-5-7-33)45(58)55-19-13-47(60,14-20-55)30-56-31-52-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53/h3-11,26-28,31-32,36,40,49,60H,12-25,29-30H2,1-2H3,(H,50,57).

What are the key properties of 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide?

4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide has a molecular weight of 849.48 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]-3-propan-2-ylquinoline-7-carboxamide is sourced from PubChem (CID 166488410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166488410 — identifiers, structure, computed properties (public domain)

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