tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate

C23H30N4O3 — CID 118429632

IUPACtert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C#N)c2)cnn1
InChIInChI=1S/C23H30N4O3/c1-15(2)9-20(26-22(28)30-23(4,5)6)14-29-21-8-7-17(11-18(21)12-24)19-10-16(3)27-25-13-19/h7-8,10-11,13,15,20H,9,14H2,1-6H3,(H,26,28)/t20-/m0/s1
InChIKeyJUEIFGAFTFSYJR-FQEVSTJZSA-N
MW410.52 g/mol
LogP4.64
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate (PubChem CID 118429632) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
PubChem CID118429632
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C#N)c2)cnn1
InChIInChI=1S/C23H30N4O3/c1-15(2)9-20(26-22(28)30-23(4,5)6)14-29-21-8-7-17(11-18(21)12-24)19-10-16(3)27-25-13-19/h7-8,10-11,13,15,20H,9,14H2,1-6H3,(H,26,28)/t20-/m0/s1
InChIKeyJUEIFGAFTFSYJR-FQEVSTJZSA-N
XLogP4.64
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 178093912
tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
CID 118429657
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 157242930
tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
CID 175068585
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
tert-butyl N-[(2S)-1-(2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710415
tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 123468016
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
CID 145286318
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
CID 118420229
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate (CID 118429632) is tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate is Cc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C#N)c2)cnn1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
The InChIKey is JUEIFGAFTFSYJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15(2)9-20(26-22(28)30-23(4,5)6)14-29-21-8-7-17(11-18(21)12-24)19-10-16(3)27-25-13-19/h7-8,10-11,13,15,20H,9,14H2,1-6H3,(H,26,28)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate has a molecular weight of 410.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118429632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).