tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate

C34H41N5O7 — CID 177055546

About tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate

tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate (PubChem CID 177055546) has the molecular formula C34H41N5O7 and a molecular weight of 631.73 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate
• PubChem CID: 177055546
• Molecular Formula: C34H41N5O7
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.30
• IUPAC Name: tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)N1CCC(OCCOc2ccc(COc3ccc4oc(-c5cccnc5)nc4c3)nc2)CC1
• InChI: InChI=1S/C34H41N5O7/c1-34(2,3)46-33(41)36-15-5-7-31(40)39-16-12-26(13-17-39)42-18-19-43-28-9-8-25(37-22-28)23-44-27-10-11-30-29(20-27)38-32(45-30)24-6-4-14-35-21-24/h4,6,8-11,14,20-22,26H,5,7,12-13,15-19,23H2,1-3H3,(H,36,41)
• InChIKey: KSVJHZCOLOJQFO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 138.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate (CID 177055546) is tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCC(OCCOc2ccc(COc3ccc4oc(-c5cccnc5)nc4c3)nc2)CC1.

What is the InChIKey of tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate?

The InChIKey is KSVJHZCOLOJQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O7/c1-34(2,3)46-33(41)36-15-5-7-31(40)39-16-12-26(13-17-39)42-18-19-43-28-9-8-25(37-22-28)23-44-27-10-11-30-29(20-27)38-32(45-30)24-6-4-14-35-21-24/h4,6,8-11,14,20-22,26H,5,7,12-13,15-19,23H2,1-3H3,(H,36,41).

What are the key properties of tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate?

tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate has a molecular weight of 631.73 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate is sourced from PubChem (CID 177055546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).