benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate

C24H28N4O4 — CID 59026170

IUPACbenzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2nccc([C@H](O)CN3CC[C@@H](CNC(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C24H28N4O4/c1-31-22-8-7-20-23(27-22)19(9-11-25-20)21(29)15-28-12-10-18(14-28)13-26-24(30)32-16-17-5-3-2-4-6-17/h2-9,11,18,21,29H,10,12-16H2,1H3,(H,26,30)/t18-,21+/m0/s1
InChIKeyACEUQBZZHHRBEZ-GHTZIAJQSA-N
MW436.51 g/mol
LogP2.92
Rot. Bonds8

About benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 59026170) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID59026170
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namebenzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2nccc([C@H](O)CN3CC[C@@H](CNC(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C24H28N4O4/c1-31-22-8-7-20-23(27-22)19(9-11-25-20)21(29)15-28-12-10-18(14-28)13-26-24(30)32-16-17-5-3-2-4-6-17/h2-9,11,18,21,29H,10,12-16H2,1H3,(H,26,30)/t18-,21+/m0/s1
InChIKeyACEUQBZZHHRBEZ-GHTZIAJQSA-N
XLogP2.92
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate (CID 59026170) is benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate is COc1ccc2nccc([C@H](O)CN3CC[C@@H](CNC(=O)OCc4ccccc4)C3)c2n1.
What is the InChIKey of benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ACEUQBZZHHRBEZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-31-22-8-7-20-23(27-22)19(9-11-25-20)21(29)15-28-12-10-18(14-28)13-26-24(30)32-16-17-5-3-2-4-6-17/h2-9,11,18,21,29H,10,12-16H2,1H3,(H,26,30)/t18-,21+/m0/s1.
What are the key properties of benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 59026170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).