[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid

C31H35N5O5 — CID 23505901

IUPAC[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
SMILESCOc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(CN(C)C)c2)c2ccccc12
InChIInChI=1S/C31H35N5O5/c1-31(2,3)19-15-25(28(40-6)26(16-19)35-30(38)39)34-29(37)33-24-11-12-27(23-10-8-7-9-22(23)24)41-21-13-14-32-20(17-21)18-36(4)5/h7-17,35H,18H2,1-6H3,(H,38,39)(H2,33,34,37)
InChIKeyOARVFWMFFKQEQL-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.13
Rot. Bonds8

About [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid

[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid (PubChem CID 23505901) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
PubChem CID23505901
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
SMILESCOc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(CN(C)C)c2)c2ccccc12
InChIInChI=1S/C31H35N5O5/c1-31(2,3)19-15-25(28(40-6)26(16-19)35-30(38)39)34-29(37)33-24-11-12-27(23-10-8-7-9-22(23)24)41-21-13-14-32-20(17-21)18-36(4)5/h7-17,35H,18H2,1-6H3,(H,38,39)(H2,33,34,37)
InChIKeyOARVFWMFFKQEQL-UHFFFAOYSA-N
XLogP7.13
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
CID 10278706
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
[5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
CID 23505763
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 162178527
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea
CID 10146496
[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-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 91068032
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide
CID 121255584
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(3-methoxy-5-methylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 145380097
2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid
CID 159450322
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

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid?
The IUPAC name of [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid (CID 23505901) is [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid.
What is the SMILES notation for [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid?
The canonical SMILES for [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid is COc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(CN(C)C)c2)c2ccccc12.
What is the InChIKey of [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid?
The InChIKey is OARVFWMFFKQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2,3)19-15-25(28(40-6)26(16-19)35-30(38)39)34-29(37)33-24-11-12-27(23-10-8-7-9-22(23)24)41-21-13-14-32-20(17-21)18-36(4)5/h7-17,35H,18H2,1-6H3,(H,38,39)(H2,33,34,37).
What are the key properties of [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid?
[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid has a molecular weight of 557.65 g/mol, XLogP of 7.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid is sourced from PubChem (CID 23505901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).