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

C34H52N8O2 — CID 53472815

IUPAC4-[(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
SMILESCC1CCCN(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)C1
InChIInChI=1S/C34H52N8O2/c1-23-9-8-20-41(22-23)29-31(44)42(34(36-29)18-14-26(15-19-34)33(5,6)7)27(16-17-32(2,3)4)24-10-12-25(13-11-24)30(43)35-21-28-37-39-40-38-28/h10-13,23,26-27H,8-9,14-22H2,1-7H3,(H,35,43)(H,37,38,39,40)/t23?,26?,27-,34?/m1/s1
InChIKeyGTBSHQJBCVWOIG-BDILQKGFSA-N
MW604.84 g/mol
LogP5.90
Rot. Bonds7

About 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

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 (PubChem CID 53472815) has the molecular formula C34H52N8O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID53472815
Molecular FormulaC34H52N8O2
Molecular Weight604.84 g/mol
Exact Mass604.42
IUPAC Name4-[(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
SMILESCC1CCCN(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)C1
InChIInChI=1S/C34H52N8O2/c1-23-9-8-20-41(22-23)29-31(44)42(34(36-29)18-14-26(15-19-34)33(5,6)7)27(16-17-32(2,3)4)24-10-12-25(13-11-24)30(43)35-21-28-37-39-40-38-28/h10-13,23,26-27H,8-9,14-22H2,1-7H3,(H,35,43)(H,37,38,39,40)/t23?,26?,27-,34?/m1/s1
InChIKeyGTBSHQJBCVWOIG-BDILQKGFSA-N
XLogP5.90
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCN(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)C1.
What is the InChIKey of 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?
The InChIKey is GTBSHQJBCVWOIG-BDILQKGFSA-N. The full InChI is InChI=1S/C34H52N8O2/c1-23-9-8-20-41(22-23)29-31(44)42(34(36-29)18-14-26(15-19-34)33(5,6)7)27(16-17-32(2,3)4)24-10-12-25(13-11-24)30(43)35-21-28-37-39-40-38-28/h10-13,23,26-27H,8-9,14-22H2,1-7H3,(H,35,43)(H,37,38,39,40)/t23?,26?,27-,34?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.84 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53472815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).