4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C35H54N8O3 — CID 53472256

IUPAC4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCOC1CCN(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)CC1
InChIInChI=1S/C35H54N8O3/c1-8-46-27-16-21-42(22-17-27)30-32(45)43(35(37-30)19-13-26(14-20-35)34(5,6)7)28(15-18-33(2,3)4)24-9-11-25(12-10-24)31(44)36-23-29-38-40-41-39-29/h9-12,26-28H,8,13-23H2,1-7H3,(H,36,44)(H,38,39,40,41)/t26?,28-,35?/m1/s1
InChIKeyBRLCOPDRBCPYGM-ZLMSPKLFSA-N
MW634.87 g/mol
LogP5.67
Rot. Bonds9

About 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53472256) has the molecular formula C35H54N8O3 and a molecular weight of 634.87 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID53472256
Molecular FormulaC35H54N8O3
Molecular Weight634.87 g/mol
Exact Mass634.43
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCOC1CCN(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)CC1
InChIInChI=1S/C35H54N8O3/c1-8-46-27-16-21-42(22-17-27)30-32(45)43(35(37-30)19-13-26(14-20-35)34(5,6)7)28(15-18-33(2,3)4)24-9-11-25(12-10-24)31(44)36-23-29-38-40-41-39-29/h9-12,26-28H,8,13-23H2,1-7H3,(H,36,44)(H,38,39,40,41)/t26?,28-,35?/m1/s1
InChIKeyBRLCOPDRBCPYGM-ZLMSPKLFSA-N
XLogP5.67
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide with MolForge

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Related Compounds

4-[(1R)-1-[8-tert-butyl-2-(3-methylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 53472815
4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 71202139
4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 53472771
4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 53472119
4-[(1R)-1-(8-tert-butyl-2-cyclohexyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 71202253
4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58352759
4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 123412658
4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58353128
4-[(1S)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 53469446
4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 123460690
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 89368026
4-[(1R)-3-hydroxy-1-(2-morpholin-4-yl-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 71202177

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53472256) is 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCOC1CCN(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)CC1.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is BRLCOPDRBCPYGM-ZLMSPKLFSA-N. The full InChI is InChI=1S/C35H54N8O3/c1-8-46-27-16-21-42(22-17-27)30-32(45)43(35(37-30)19-13-26(14-20-35)34(5,6)7)28(15-18-33(2,3)4)24-9-11-25(12-10-24)31(44)36-23-29-38-40-41-39-29/h9-12,26-28H,8,13-23H2,1-7H3,(H,36,44)(H,38,39,40,41)/t26?,28-,35?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 634.87 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(4-ethoxypiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 53472256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).