tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate

C21H26ClN3O5 — CID 142690609

IUPACtert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate
SMILESCOc1cc[nH]c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H26ClN3O5/c1-21(2,3)30-20(28)25-11-13-5-6-15(22)9-14(13)12-24-18(26)10-16-17(29-4)7-8-23-19(16)27/h5-9H,10-12H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyCRPLTKKBJGBBTD-UHFFFAOYSA-N
MW435.91 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 142690609) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID142690609
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Nametert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate
SMILESCOc1cc[nH]c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H26ClN3O5/c1-21(2,3)30-20(28)25-11-13-5-6-15(22)9-14(13)12-24-18(26)10-16-17(29-4)7-8-23-19(16)27/h5-9H,10-12H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyCRPLTKKBJGBBTD-UHFFFAOYSA-N
XLogP2.92
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690457
2-chloro-N-[(4-methoxy-2-oxo-1H-pyridin-3-yl)methyl]acetamide
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tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
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tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690671
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
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tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
CID 142690488
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[2-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917982
tert-butyl N-[[4-chloro-2-[[[2-[4-methyl-1-[2-(1,3-oxazol-4-yl)ethyl]-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690478
tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
CID 142690584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate (CID 142690609) is tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate is COc1cc[nH]c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is CRPLTKKBJGBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-21(2,3)30-20(28)25-11-13-5-6-15(22)9-14(13)12-24-18(26)10-16-17(29-4)7-8-23-19(16)27/h5-9H,10-12H2,1-4H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 435.91 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142690609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).