phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate

C34H44N6O5 — CID 58864407

About phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate

phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate (PubChem CID 58864407) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
• PubChem CID: 58864407
• Molecular Formula: C34H44N6O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.34
• IUPAC Name: phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
• SMILES: O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)Oc1ccccc1
• InChI: InChI=1S/C34H44N6O5/c41-31(38-19-15-27(16-20-38)40-24-25-9-5-6-12-29(25)35-33(40)43)23-30(36-34(44)45-28-10-3-1-4-11-28)32(42)39-21-13-26(14-22-39)37-17-7-2-8-18-37/h1,3-6,9-12,26-27,30H,2,7-8,13-24H2,(H,35,43)(H,36,44)/t30-/m0/s1
• InChIKey: XJJWAAUEPPMZAF-PMERELPUSA-N
• XLogP: 4.05
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate (CID 58864407) is phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate is O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)Oc1ccccc1.

What is the InChIKey of phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The InChIKey is XJJWAAUEPPMZAF-PMERELPUSA-N. The full InChI is InChI=1S/C34H44N6O5/c41-31(38-19-15-27(16-20-38)40-24-25-9-5-6-12-29(25)35-33(40)43)23-30(36-34(44)45-28-10-3-1-4-11-28)32(42)39-21-13-26(14-22-39)37-17-7-2-8-18-37/h1,3-6,9-12,26-27,30H,2,7-8,13-24H2,(H,35,43)(H,36,44)/t30-/m0/s1.

What are the key properties of phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate has a molecular weight of 616.76 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 58864407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).