N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C30H34N6O5 — CID 24966817

IUPACN-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1-c1nn[nH]n1
InChIInChI=1S/C30H34N6O5/c1-30(2,3)19-17-23(28-32-34-35-33-28)27(39-4)24(18-19)31-29(38)26(37)22-9-10-25(21-8-6-5-7-20(21)22)41-16-13-36-11-14-40-15-12-36/h5-10,17-18H,11-16H2,1-4H3,(H,31,38)(H,32,33,34,35)
InChIKeyPCJOXTFEFABOAD-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.86
Rot. Bonds9

About N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24966817) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24966817
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC NameN-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1-c1nn[nH]n1
InChIInChI=1S/C30H34N6O5/c1-30(2,3)19-17-23(28-32-34-35-33-28)27(39-4)24(18-19)31-29(38)26(37)22-9-10-25(21-8-6-5-7-20(21)22)41-16-13-36-11-14-40-15-12-36/h5-10,17-18H,11-16H2,1-4H3,(H,31,38)(H,32,33,34,35)
InChIKeyPCJOXTFEFABOAD-UHFFFAOYSA-N
XLogP3.86
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of 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) is N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1-c1nn[nH]n1.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is PCJOXTFEFABOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-30(2,3)19-17-23(28-32-34-35-33-28)27(39-4)24(18-19)31-29(38)26(37)22-9-10-25(21-8-6-5-7-20(21)22)41-16-13-36-11-14-40-15-12-36/h5-10,17-18H,11-16H2,1-4H3,(H,31,38)(H,32,33,34,35).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 558.64 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24966817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).