4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid

C37H42N6O8 — CID 23505894

IUPAC4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid
SMILESCCC1CN(C(=O)c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)ccn2)CCN1C(=O)O
InChIInChI=1S/C37H42N6O8/c1-7-23-21-42(16-17-43(23)36(47)48)33(44)30-20-24(14-15-38-30)51-31-13-12-27(25-10-8-9-11-26(25)31)39-34(45)40-28-18-22(37(2,3)4)19-29(32(28)49-5)41-35(46)50-6/h8-15,18-20,23H,7,16-17,21H2,1-6H3,(H,41,46)(H,47,48)(H2,39,40,45)
InChIKeyXPAYQYDLDRUCMX-UHFFFAOYSA-N
MW698.78 g/mol
LogP7.37
Rot. Bonds8

About 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid

4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid (PubChem CID 23505894) has the molecular formula C37H42N6O8 and a molecular weight of 698.78 g/mol. Its IUPAC name is 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid
PubChem CID23505894
Molecular FormulaC37H42N6O8
Molecular Weight698.78 g/mol
Exact Mass698.31
IUPAC Name4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid
SMILESCCC1CN(C(=O)c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)ccn2)CCN1C(=O)O
InChIInChI=1S/C37H42N6O8/c1-7-23-21-42(16-17-43(23)36(47)48)33(44)30-20-24(14-15-38-30)51-31-13-12-27(25-10-8-9-11-26(25)31)39-34(45)40-28-18-22(37(2,3)4)19-29(32(28)49-5)41-35(46)50-6/h8-15,18-20,23H,7,16-17,21H2,1-6H3,(H,41,46)(H,47,48)(H2,39,40,45)
InChIKeyXPAYQYDLDRUCMX-UHFFFAOYSA-N
XLogP7.37
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 20742812
methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 20742814
2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid
CID 22573882
methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 10146808
methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 10233298
[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
CID 23505901
1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
CID 10278706
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 91068032
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 10282601
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 22573832
[5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
CID 23505774
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[3-(1-methylpiperidin-4-yl)propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 153202798

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid (CID 23505894) is 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid is CCC1CN(C(=O)c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)ccn2)CCN1C(=O)O.
What is the InChIKey of 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid?
The InChIKey is XPAYQYDLDRUCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O8/c1-7-23-21-42(16-17-43(23)36(47)48)33(44)30-20-24(14-15-38-30)51-31-13-12-27(25-10-8-9-11-26(25)31)39-34(45)40-28-18-22(37(2,3)4)19-29(32(28)49-5)41-35(46)50-6/h8-15,18-20,23H,7,16-17,21H2,1-6H3,(H,41,46)(H,47,48)(H2,39,40,45).
What are the key properties of 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid?
4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid has a molecular weight of 698.78 g/mol, XLogP of 7.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 23505894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).