ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C30H39N5O9 — CID 22184855

About ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 22184855) has the molecular formula C30H39N5O9 and a molecular weight of 613.67 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 22184855
• Molecular Formula: C30H39N5O9
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.27
• IUPAC Name: ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(C(=O)NCC(=O)OC)c3ccccc3n2)CC1
• InChI: InChI=1S/C30H39N5O9/c1-6-43-29(41)35-15-13-34(14-16-35)28(40)22(11-12-24(36)44-30(2,3)4)33-27(39)23-17-20(26(38)31-18-25(37)42-5)19-9-7-8-10-21(19)32-23/h7-10,17,22H,6,11-16,18H2,1-5H3,(H,31,38)(H,33,39)
• InChIKey: XJYYQEJZFYFSMH-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 22184855) is ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(C(=O)NCC(=O)OC)c3ccccc3n2)CC1.

What is the InChIKey of ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is XJYYQEJZFYFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O9/c1-6-43-29(41)35-15-13-34(14-16-35)28(40)22(11-12-24(36)44-30(2,3)4)33-27(39)23-17-20(26(38)31-18-25(37)42-5)19-9-7-8-10-21(19)32-23/h7-10,17,22H,6,11-16,18H2,1-5H3,(H,31,38)(H,33,39).

What are the key properties of ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 613.67 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22184855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).