N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide

C32H37N7O2 — CID 68669304

IUPACN-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1Cc1ccccc1CCC(=O)N1CCNCC1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C32H37N7O2/c1-23(40)34-17-16-26-7-3-5-9-29(26)21-28-8-4-2-6-25(28)14-15-31(41)39-19-18-33-22-30(39)20-24-10-12-27(13-11-24)32-35-37-38-36-32/h2-13,30,33H,14-22H2,1H3,(H,34,40)(H,35,36,37,38)
InChIKeyHAKWVOZWBHMZTH-UHFFFAOYSA-N
MW551.70 g/mol
LogP3.11
Rot. Bonds11

About N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide

N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide (PubChem CID 68669304) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide
PubChem CID68669304
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC NameN-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1Cc1ccccc1CCC(=O)N1CCNCC1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C32H37N7O2/c1-23(40)34-17-16-26-7-3-5-9-29(26)21-28-8-4-2-6-25(28)14-15-31(41)39-19-18-33-22-30(39)20-24-10-12-27(13-11-24)32-35-37-38-36-32/h2-13,30,33H,14-22H2,1H3,(H,34,40)(H,35,36,37,38)
InChIKeyHAKWVOZWBHMZTH-UHFFFAOYSA-N
XLogP3.11
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide (CID 68669304) is N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1Cc1ccccc1CCC(=O)N1CCNCC1Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide?
The InChIKey is HAKWVOZWBHMZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-23(40)34-17-16-26-7-3-5-9-29(26)21-28-8-4-2-6-25(28)14-15-31(41)39-19-18-33-22-30(39)20-24-10-12-27(13-11-24)32-35-37-38-36-32/h2-13,30,33H,14-22H2,1H3,(H,34,40)(H,35,36,37,38).
What are the key properties of N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide?
N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide has a molecular weight of 551.70 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 68669304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).