N-[1-tert-butyl-1-[2-(7-methoxy-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

About N-[1-tert-butyl-1-[2-(7-methoxy-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

N-[1-tert-butyl-1-[2-(7-methoxy-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 68811116) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[1-tert-butyl-1-[2-(7-methoxy-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	N-[1-tert-butyl-1-[2-(7-methoxy-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	68811116
Molecular Formula	C29H37N5O6
Molecular Weight	551.64 g/mol
Exact Mass	551.27
IUPAC Name	N-[1-tert-butyl-1-[2-(7-methoxy-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	COc1ccc2ccc(=O)n(CC[N+]3(C(C)(C)C)CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)[O-])CC3)c2n1
InChI	InChI=1S/C29H37N5O6/c1-29(2,3)34(14-11-32-26(35)8-6-20-5-7-25(38-4)31-27(20)32)12-9-22(10-13-34)33(28(36)37)19-21-17-23-24(18-30-21)40-16-15-39-23/h5-8,17-18,22H,9-16,19H2,1-4H3
InChIKey	JQJSHKBJQQONMH-UHFFFAOYSA-N
XLogP	2.19
TPSA	118.84 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-1-[2-(7-methoxy-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 N-[1-tert-butyl-1-[2-(7-methoxy-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 68811116) is N-[1-tert-butyl-1-[2-(7-methoxy-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 N-[1-tert-butyl-1-[2-(7-methoxy-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 N-[1-tert-butyl-1-[2-(7-methoxy-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 COc1ccc2ccc(=O)n(CC[N+]3(C(C)(C)C)CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)[O-])CC3)c2n1.

What is the InChIKey of N-[1-tert-butyl-1-[2-(7-methoxy-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 JQJSHKBJQQONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-29(2,3)34(14-11-32-26(35)8-6-20-5-7-25(38-4)31-27(20)32)12-9-22(10-13-34)33(28(36)37)19-21-17-23-24(18-30-21)40-16-15-39-23/h5-8,17-18,22H,9-16,19H2,1-4H3.

What are the key properties of N-[1-tert-butyl-1-[2-(7-methoxy-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?

N-[1-tert-butyl-1-[2-(7-methoxy-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 551.64 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-tert-butyl-1-[2-(7-methoxy-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 68811116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).