(2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide

C32H36N4O5 — CID 87752686

IUPAC(2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)/C(=N/O)c1ccc(OCCN2CC3CCC(C2)O3)c2ccccc12
InChIInChI=1S/C32H36N4O5/c1-32(2,3)21-15-20(17-33)30(39-4)27(16-21)34-31(37)29(35-38)26-11-12-28(25-8-6-5-7-24(25)26)40-14-13-36-18-22-9-10-23(19-36)41-22/h5-8,11-12,15-16,22-23,38H,9-10,13-14,18-19H2,1-4H3,(H,34,37)/b35-29+
InChIKeyQYSMQPLOZIELTA-OZMGXUMRSA-N
MW556.66 g/mol
LogP5.08
Rot. Bonds8

About (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide

(2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide (PubChem CID 87752686) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide.

Molecular Properties

Compound Name(2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide
PubChem CID87752686
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name(2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)/C(=N/O)c1ccc(OCCN2CC3CCC(C2)O3)c2ccccc12
InChIInChI=1S/C32H36N4O5/c1-32(2,3)21-15-20(17-33)30(39-4)27(16-21)34-31(37)29(35-38)26-11-12-28(25-8-6-5-7-24(25)26)40-14-13-36-18-22-9-10-23(19-36)41-22/h5-8,11-12,15-16,22-23,38H,9-10,13-14,18-19H2,1-4H3,(H,34,37)/b35-29+
InChIKeyQYSMQPLOZIELTA-OZMGXUMRSA-N
XLogP5.08
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide
CID 69258418
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]-2-oxoacetamide
CID 24967172
ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
CID 90794440
ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
CID 87264921
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
CID 127033751
(Z)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]but-2-enamide
CID 67819408
N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24966817
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
CID 173045498
N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24965755
5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
CID 52934942
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide
CID 173045473

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide?
The IUPAC name of (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide (CID 87752686) is (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide.
What is the SMILES notation for (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide?
The canonical SMILES for (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)/C(=N/O)c1ccc(OCCN2CC3CCC(C2)O3)c2ccccc12.
What is the InChIKey of (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide?
The InChIKey is QYSMQPLOZIELTA-OZMGXUMRSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-32(2,3)21-15-20(17-33)30(39-4)27(16-21)34-31(37)29(35-38)26-11-12-28(25-8-6-5-7-24(25)26)40-14-13-36-18-22-9-10-23(19-36)41-22/h5-8,11-12,15-16,22-23,38H,9-10,13-14,18-19H2,1-4H3,(H,34,37)/b35-29+.
What are the key properties of (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide?
(2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide has a molecular weight of 556.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-hydroxyimino-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]acetamide is sourced from PubChem (CID 87752686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).