[1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate

C29H35N6O5+ — CID 68812005

About [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate

[1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate (PubChem CID 68812005) has the molecular formula C29H35N6O5+ and a molecular weight of 547.64 g/mol. Its IUPAC name is [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate
• PubChem CID: 68812005
• Molecular Formula: C29H35N6O5+
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.27
• IUPAC Name: [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate
• SMILES: CC(C)(C)[N+]1(CCn2c(=O)ccc3ccc(C#N)nc32)CCC(OC(=O)NCc2cc3c(cn2)OCCO3)CC1
• InChI: InChI=1S/C29H34N6O5/c1-29(2,3)35(13-10-34-26(36)7-5-20-4-6-21(17-30)33-27(20)34)11-8-23(9-12-35)40-28(37)32-18-22-16-24-25(19-31-22)39-15-14-38-24/h4-7,16,19,23H,8-15,18H2,1-3H3/p+1
• InChIKey: ICICSRXFGHFZEJ-UHFFFAOYSA-O
• XLogP: 3.14
• TPSA: 128.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate?

The IUPAC name of [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate (CID 68812005) is [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate.

What is the SMILES notation for [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate?

The canonical SMILES for [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate is CC(C)(C)[N+]1(CCn2c(=O)ccc3ccc(C#N)nc32)CCC(OC(=O)NCc2cc3c(cn2)OCCO3)CC1.

What is the InChIKey of [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate?

The InChIKey is ICICSRXFGHFZEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N6O5/c1-29(2,3)35(13-10-34-26(36)7-5-20-4-6-21(17-30)33-27(20)34)11-8-23(9-12-35)40-28(37)32-18-22-16-24-25(19-31-22)39-15-14-38-24/h4-7,16,19,23H,8-15,18H2,1-3H3/p+1.

What are the key properties of [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate?

[1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate has a molecular weight of 547.64 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tert-butyl-1-[2-(7-cyano-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl] N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate is sourced from PubChem (CID 68812005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).