tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde

C40H47N7O8 — CID 158466849

About tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde

tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde (PubChem CID 158466849) has the molecular formula C40H47N7O8 and a molecular weight of 753.86 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde
• PubChem CID: 158466849
• Molecular Formula: C40H47N7O8
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.35
• IUPAC Name: tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde
• SMILES: Cc1cnc2ccc(=O)n(CC=O)c2c1.Cc1cnc2ccc(=O)n(CCN3CC[C@H](N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)[C@H](O)C3)c2c1
• InChI: InChI=1S/C29H37N5O6.C11H10N2O2/c1-19-13-23-21(31-15-19)5-6-27(36)33(23)10-9-32-8-7-22(24(35)18-32)34(28(37)40-29(2,3)4)17-20-14-25-26(16-30-20)39-12-11-38-25;1-8-6-10-9(12-7-8)2-3-11(15)13(10)4-5-14/h5-6,13-16,22,24,35H,7-12,17-18H2,1-4H3;2-3,5-7H,4H2,1H3/t22-,24+;/m0./s1
• InChIKey: HFVYSTOEZIFELT-ROOQTRKKSA-N
• XLogP: 3.65
• TPSA: 171.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde (CID 158466849) is tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde.

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

The canonical SMILES for tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde is Cc1cnc2ccc(=O)n(CC=O)c2c1.Cc1cnc2ccc(=O)n(CCN3CC[C@H](N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)[C@H](O)C3)c2c1.

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

The InChIKey is HFVYSTOEZIFELT-ROOQTRKKSA-N. The full InChI is InChI=1S/C29H37N5O6.C11H10N2O2/c1-19-13-23-21(31-15-19)5-6-27(36)33(23)10-9-32-8-7-22(24(35)18-32)34(28(37)40-29(2,3)4)17-20-14-25-26(16-30-20)39-12-11-38-25;1-8-6-10-9(12-7-8)2-3-11(15)13(10)4-5-14/h5-6,13-16,22,24,35H,7-12,17-18H2,1-4H3;2-3,5-7H,4H2,1H3/t22-,24+;/m0./s1.

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

tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde has a molecular weight of 753.86 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde is sourced from PubChem (CID 158466849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).