tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate

C21H29N3O6 — CID 66740640

IUPACtert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2n1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(27)22-14-7-8-16(29-12-14)15(25)11-24-18(26)10-6-13-5-9-17(28-4)23-19(13)24/h5-6,9-10,14-16,25H,7-8,11-12H2,1-4H3,(H,22,27)/t14-,15+,16+/m1/s1
InChIKeyFDSHZECGWDTUAR-PMPSAXMXSA-N
MW419.48 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate (PubChem CID 66740640) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate
PubChem CID66740640
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2n1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(27)22-14-7-8-16(29-12-14)15(25)11-24-18(26)10-6-13-5-9-17(28-4)23-19(13)24/h5-6,9-10,14-16,25H,7-8,11-12H2,1-4H3,(H,22,27)/t14-,15+,16+/m1/s1
InChIKeyFDSHZECGWDTUAR-PMPSAXMXSA-N
XLogP1.84
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate (CID 66740640) is tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate is COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2n1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate?
The InChIKey is FDSHZECGWDTUAR-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,3)30-20(27)22-14-7-8-16(29-12-14)15(25)11-24-18(26)10-6-13-5-9-17(28-4)23-19(13)24/h5-6,9-10,14-16,25H,7-8,11-12H2,1-4H3,(H,22,27)/t14-,15+,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[(1S)-1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]oxan-3-yl]carbamate is sourced from PubChem (CID 66740640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).