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

C36H42ClN7O2 — CID 58353943

IUPAC4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
SMILESCC[C@H](c1ccc(C(=O)NCC2=NNNN2)cc1)N1C(=O)C(c2ccc(-c3ccc(Cl)cc3)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C36H42ClN7O2/c1-5-30(25-8-12-27(13-9-25)33(45)38-22-31-40-42-43-41-31)44-34(46)32(39-36(44)20-18-28(19-21-36)35(2,3)4)26-10-6-23(7-11-26)24-14-16-29(37)17-15-24/h6-17,28,30,42-43H,5,18-22H2,1-4H3,(H,38,45)(H,40,41)/t28?,30-,36?/m1/s1
InChIKeySPLWRYVPUJSYQM-WQKNPXCJSA-N
MW640.23 g/mol
LogP6.38
Rot. Bonds8

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

4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353943) has the molecular formula C36H42ClN7O2 and a molecular weight of 640.23 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
PubChem CID58353943
Molecular FormulaC36H42ClN7O2
Molecular Weight640.23 g/mol
Exact Mass639.31
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
SMILESCC[C@H](c1ccc(C(=O)NCC2=NNNN2)cc1)N1C(=O)C(c2ccc(-c3ccc(Cl)cc3)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C36H42ClN7O2/c1-5-30(25-8-12-27(13-9-25)33(45)38-22-31-40-42-43-41-31)44-34(46)32(39-36(44)20-18-28(19-21-36)35(2,3)4)26-10-6-23(7-11-26)24-14-16-29(37)17-15-24/h6-17,28,30,42-43H,5,18-22H2,1-4H3,(H,38,45)(H,40,41)/t28?,30-,36?/m1/s1
InChIKeySPLWRYVPUJSYQM-WQKNPXCJSA-N
XLogP6.38
TPSA110.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.23
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (CID 58353943) is 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is CC[C@H](c1ccc(C(=O)NCC2=NNNN2)cc1)N1C(=O)C(c2ccc(-c3ccc(Cl)cc3)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is SPLWRYVPUJSYQM-WQKNPXCJSA-N. The full InChI is InChI=1S/C36H42ClN7O2/c1-5-30(25-8-12-27(13-9-25)33(45)38-22-31-40-42-43-41-31)44-34(46)32(39-36(44)20-18-28(19-21-36)35(2,3)4)26-10-6-23(7-11-26)24-14-16-29(37)17-15-24/h6-17,28,30,42-43H,5,18-22H2,1-4H3,(H,38,45)(H,40,41)/t28?,30-,36?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 640.23 g/mol, XLogP of 6.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-[4-(4-chlorophenyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).