methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate

C20H28N4O3 — CID 118429780

IUPACmethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIInChI=1S/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/t20-/m0/s1
InChIKeyZFXGOGALEGXWEL-FQEVSTJZSA-N
MW372.47 g/mol
LogP3.77
Rot. Bonds7

About methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 118429780) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID118429780
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Namemethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIInChI=1S/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/t20-/m0/s1
InChIKeyZFXGOGALEGXWEL-FQEVSTJZSA-N
XLogP3.77
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate (CID 118429780) is methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1.
What is the InChIKey of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is ZFXGOGALEGXWEL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/t20-/m0/s1.
What are the key properties of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).