4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide

C33H33Cl2N7O2 — CID 71243084

IUPAC4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-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(-c3cc(Cl)cc(Cl)c3)cc2)=NC12CC=CC(C)C2
InChIInChI=1S/C33H33Cl2N7O2/c1-3-28(22-8-12-24(13-9-22)31(43)36-19-29-38-40-41-39-29)42-32(44)30(37-33(42)14-4-5-20(2)18-33)23-10-6-21(7-11-23)25-15-26(34)17-27(35)16-25/h4-13,15-17,20,28,40-41H,3,14,18-19H2,1-2H3,(H,36,43)(H,38,39)/t20?,28-,33?/m1/s1
InChIKeyUBTRYGYZNTWKPI-GCOWDNDLSA-N
MW630.58 g/mol
LogP5.78
Rot. Bonds8

About 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (PubChem CID 71243084) has the molecular formula C33H33Cl2N7O2 and a molecular weight of 630.58 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
PubChem CID71243084
Molecular FormulaC33H33Cl2N7O2
Molecular Weight630.58 g/mol
Exact Mass629.21
IUPAC Name4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-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(-c3cc(Cl)cc(Cl)c3)cc2)=NC12CC=CC(C)C2
InChIInChI=1S/C33H33Cl2N7O2/c1-3-28(22-8-12-24(13-9-22)31(43)36-19-29-38-40-41-39-29)42-32(44)30(37-33(42)14-4-5-20(2)18-33)23-10-6-21(7-11-23)25-15-26(34)17-27(35)16-25/h4-13,15-17,20,28,40-41H,3,14,18-19H2,1-2H3,(H,36,43)(H,38,39)/t20?,28-,33?/m1/s1
InChIKeyUBTRYGYZNTWKPI-GCOWDNDLSA-N
XLogP5.78
TPSA110.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (CID 71243084) is 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-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(-c3cc(Cl)cc(Cl)c3)cc2)=NC12CC=CC(C)C2.
What is the InChIKey of 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is UBTRYGYZNTWKPI-GCOWDNDLSA-N. The full InChI is InChI=1S/C33H33Cl2N7O2/c1-3-28(22-8-12-24(13-9-22)31(43)36-19-29-38-40-41-39-29)42-32(44)30(37-33(42)14-4-5-20(2)18-33)23-10-6-21(7-11-23)25-15-26(34)17-27(35)16-25/h4-13,15-17,20,28,40-41H,3,14,18-19H2,1-2H3,(H,36,43)(H,38,39)/t20?,28-,33?/m1/s1.
What are the key properties of 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 630.58 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-[4-(3,5-dichlorophenyl)phenyl]-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]propyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 71243084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).