tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate

C61H78BrN11O12 — CID 159774288

About tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 159774288) has the molecular formula C61H78BrN11O12 and a molecular weight of 1237.26 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate
• PubChem CID: 159774288
• Molecular Formula: C61H78BrN11O12
• Molecular Weight: 1237.26 g/mol
• Exact Mass: 1235.50
• IUPAC Name: tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3ncc(Br)cc32)CC1.CC(C)(C)OC(=O)Nc1cnc2ccc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C33H44N6O7.C28H34BrN5O5/c1-32(2,3)45-30(41)36-22-17-26-25(35-19-22)7-8-29(40)38(26)14-13-37-11-9-24(10-12-37)39(31(42)46-33(4,5)6)21-23-18-27-28(20-34-23)44-16-15-43-27;1-28(2,3)39-27(36)34(18-20-15-24-25(17-30-20)38-13-12-37-24)21-6-8-32(9-7-21)10-11-33-23-14-19(29)16-31-22(23)4-5-26(33)35/h7-8,17-20,24H,9-16,21H2,1-6H3,(H,36,41);4-5,14-17,21H,6-13,18H2,1-3H3
• InChIKey: NGNJWSGUSCMWHN-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 236.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.26
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate (CID 159774288) is tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3ncc(Br)cc32)CC1.CC(C)(C)OC(=O)Nc1cnc2ccc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.

What is the InChIKey of tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate?

The InChIKey is NGNJWSGUSCMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O7.C28H34BrN5O5/c1-32(2,3)45-30(41)36-22-17-26-25(35-19-22)7-8-29(40)38(26)14-13-37-11-9-24(10-12-37)39(31(42)46-33(4,5)6)21-23-18-27-28(20-34-23)44-16-15-43-27;1-28(2,3)39-27(36)34(18-20-15-24-25(17-30-20)38-13-12-37-24)21-6-8-32(9-7-21)10-11-33-23-14-19(29)16-31-22(23)4-5-26(33)35/h7-8,17-20,24H,9-16,21H2,1-6H3,(H,36,41);4-5,14-17,21H,6-13,18H2,1-3H3.

What are the key properties of tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 1237.26 g/mol, XLogP of 9.04, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate;tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-naphthyridin-1-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 159774288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).