N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide

C29H33ClN4O5 — CID 122698470

About N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide

N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide (PubChem CID 122698470) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide
• PubChem CID: 122698470
• Molecular Formula: C29H33ClN4O5
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide
• SMILES: COc1cc(NC(=O)CCN(C)C2CC#CCC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C29H33ClN4O5/c1-34(19-6-4-3-5-7-19)13-12-28(38)32-23-15-26(39-2)18(14-22(23)30)16-31-17-25(36)20-8-10-24(35)29-21(20)9-11-27(37)33-29/h8-11,14-15,19,25,31,35-36H,4,6-7,12-13,16-17H2,1-2H3,(H,32,38)(H,33,37)/t19?,25-/m0/s1
• InChIKey: XRJZCSSVVKNZRK-BIAFCPFJSA-N
• XLogP: 3.54
• TPSA: 126.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide?

The IUPAC name of N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide (CID 122698470) is N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide.

What is the SMILES notation for N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide?

The canonical SMILES for N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide is COc1cc(NC(=O)CCN(C)C2CC#CCC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide?

The InChIKey is XRJZCSSVVKNZRK-BIAFCPFJSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c1-34(19-6-4-3-5-7-19)13-12-28(38)32-23-15-26(39-2)18(14-22(23)30)16-31-17-25(36)20-8-10-24(35)29-21(20)9-11-27(37)33-29/h8-11,14-15,19,25,31,35-36H,4,6-7,12-13,16-17H2,1-2H3,(H,32,38)(H,33,37)/t19?,25-/m0/s1.

What are the key properties of N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide?

N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide has a molecular weight of 553.06 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide is sourced from PubChem (CID 122698470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).