benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate

C33H36N8O4 — CID 123329599

About benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate

benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate (PubChem CID 123329599) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate
• PubChem CID: 123329599
• Molecular Formula: C33H36N8O4
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.29
• IUPAC Name: benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate
• SMILES: CC1CC(N)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNC(=O)C4)ccc3cc2NC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C33H36N8O4/c1-21-13-24(34)18-41(17-21)29-9-10-35-16-28(29)38-32(43)31-27(39-33(44)45-20-22-5-3-2-4-6-22)14-23-7-8-25(15-26(23)37-31)40-12-11-36-30(42)19-40/h2-10,14-16,21,24H,11-13,17-20,34H2,1H3,(H,36,42)(H,38,43)(H,39,44)
• InChIKey: DSTDEJCNLQZWCA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 154.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate?

The IUPAC name of benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate (CID 123329599) is benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate?

The canonical SMILES for benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate is CC1CC(N)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNC(=O)C4)ccc3cc2NC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate?

The InChIKey is DSTDEJCNLQZWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-21-13-24(34)18-41(17-21)29-9-10-35-16-28(29)38-32(43)31-27(39-33(44)45-20-22-5-3-2-4-6-22)14-23-7-8-25(15-26(23)37-31)40-12-11-36-30(42)19-40/h2-10,14-16,21,24H,11-13,17-20,34H2,1H3,(H,36,42)(H,38,43)(H,39,44).

What are the key properties of benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate?

benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate has a molecular weight of 608.70 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate is sourced from PubChem (CID 123329599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).