tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate

C33H36N4O3 — CID 118220509

IUPACtert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate
SMILESC=C(NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C33H36N4O3/c1-24(35-20-26-10-12-27(13-11-26)21-36-32(39)40-33(2,3)4)30-18-29(19-34-22-30)17-25-8-14-28(15-9-25)23-37-16-6-5-7-31(37)38/h5-16,18-19,22,35H,1,17,20-21,23H2,2-4H3,(H,36,39)
InChIKeyAGJBCNVSGYXXPP-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.67
Rot. Bonds10

About tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate (PubChem CID 118220509) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate
PubChem CID118220509
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Nametert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate
SMILESC=C(NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C33H36N4O3/c1-24(35-20-26-10-12-27(13-11-26)21-36-32(39)40-33(2,3)4)30-18-29(19-34-22-30)17-25-8-14-28(15-9-25)23-37-16-6-5-7-31(37)38/h5-16,18-19,22,35H,1,17,20-21,23H2,2-4H3,(H,36,39)
InChIKeyAGJBCNVSGYXXPP-UHFFFAOYSA-N
XLogP5.67
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

ethane;methane;5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881175
N-[(3-chloro-1H-indol-6-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118213156
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212944
N-[(E)-2-(4-chloro-2-methylphenyl)pent-2-enyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881429
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
1-[(4-fluorophenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
CID 60577099
2-ethyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]butanamide
CID 51092538
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 122447248
CID 144880972
CID 144880972
1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
CID 123606457
N-[2-amino-1-(5-methyl-2H-indazol-3-yl)-2-oxoethyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide;N-[(5-methyl-2H-indazol-3-yl)methyl]-5-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]pyridine-3-carboxamide
CID 159447927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate (CID 118220509) is tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate is C=C(NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is AGJBCNVSGYXXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-24(35-20-26-10-12-27(13-11-26)21-36-32(39)40-33(2,3)4)30-18-29(19-34-22-30)17-25-8-14-28(15-9-25)23-37-16-6-5-7-31(37)38/h5-16,18-19,22,35H,1,17,20-21,23H2,2-4H3,(H,36,39).
What are the key properties of tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118220509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).