tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate

C30H34N3O5P — CID 131747288

IUPACtert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
SMILESCCOP(C)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)ccn2)cc1C
InChIInChI=1S/C30H34N3O5P/c1-7-36-39(6,35)27-15-12-21(18-20(27)2)32-28-19-22(16-17-31-28)37-26-14-13-25(23-10-8-9-11-24(23)26)33-29(34)38-30(3,4)5/h8-19H,7H2,1-6H3,(H,31,32)(H,33,34)
InChIKeyBYZAXWMQWXQDFR-UHFFFAOYSA-N
MW547.59 g/mol
LogP8.00
Rot. Bonds8

About tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate

tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate (PubChem CID 131747288) has the molecular formula C30H34N3O5P and a molecular weight of 547.59 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
PubChem CID131747288
Molecular FormulaC30H34N3O5P
Molecular Weight547.59 g/mol
Exact Mass547.22
IUPAC Nametert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
SMILESCCOP(C)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)ccn2)cc1C
InChIInChI=1S/C30H34N3O5P/c1-7-36-39(6,35)27-15-12-21(18-20(27)2)32-28-19-22(16-17-31-28)37-26-14-13-25(23-10-8-9-11-24(23)26)33-29(34)38-30(3,4)5/h8-19H,7H2,1-6H3,(H,31,32)(H,33,34)
InChIKeyBYZAXWMQWXQDFR-UHFFFAOYSA-N
XLogP8.00
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[2-(3,5-dimethylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750480
5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen
CID 145054587
tert-butyl N-[4-[[2-(3-carbamoyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750477
1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 141485591
[4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid
CID 121255263
[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
CID 122653084
[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid
CID 139435152
[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
CID 90159624
2-methoxy-4-[[4-(4-methylnaphthalen-1-yl)oxy-2-pyridinyl]amino]-N-propylbenzamide
CID 145054534
tert-butyl N-[4-(6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
CID 144573046
tert-butyl N-[4-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]carbamate
CID 46900747
tert-butyl N-[4-(6-chloropyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
CID 86711521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate (CID 131747288) is tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate is CCOP(C)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)ccn2)cc1C.
What is the InChIKey of tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate?
The InChIKey is BYZAXWMQWXQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N3O5P/c1-7-36-39(6,35)27-15-12-21(18-20(27)2)32-28-19-22(16-17-31-28)37-26-14-13-25(23-10-8-9-11-24(23)26)33-29(34)38-30(3,4)5/h8-19H,7H2,1-6H3,(H,31,32)(H,33,34).
What are the key properties of tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate?
tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate has a molecular weight of 547.59 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamate is sourced from PubChem (CID 131747288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).