2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol

C26H37N9O — CID 177242098

IUPAC2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol
SMILESCC(C)Cc1cc(NC2CCCC2O)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C26H37N9O/c1-17(2)12-19-13-22(28-21-7-4-8-24(21)36)25(26-30-32-33-31-26)23(14-19)35-11-10-34(18(3)15-35)16-20-6-5-9-27-29-20/h5-6,9,13-14,17-18,21,24,28,36H,4,7-8,10-12,15-16H2,1-3H3,(H,30,31,32,33)/t18-,21?,24?/m0/s1
InChIKeyZOIFHRGUHLWKCV-SJDLUZLQSA-N
MW491.64 g/mol
LogP2.89
Rot. Bonds8

About 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol

2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol (PubChem CID 177242098) has the molecular formula C26H37N9O and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol
PubChem CID177242098
Molecular FormulaC26H37N9O
Molecular Weight491.64 g/mol
Exact Mass491.31
IUPAC Name2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol
SMILESCC(C)Cc1cc(NC2CCCC2O)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C26H37N9O/c1-17(2)12-19-13-22(28-21-7-4-8-24(21)36)25(26-30-32-33-31-26)23(14-19)35-11-10-34(18(3)15-35)16-20-6-5-9-27-29-20/h5-6,9,13-14,17-18,21,24,28,36H,4,7-8,10-12,15-16H2,1-3H3,(H,30,31,32,33)/t18-,21?,24?/m0/s1
InChIKeyZOIFHRGUHLWKCV-SJDLUZLQSA-N
XLogP2.89
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol?
The IUPAC name of 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol (CID 177242098) is 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol.
What is the SMILES notation for 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol?
The canonical SMILES for 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol is CC(C)Cc1cc(NC2CCCC2O)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1.
What is the InChIKey of 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol?
The InChIKey is ZOIFHRGUHLWKCV-SJDLUZLQSA-N. The full InChI is InChI=1S/C26H37N9O/c1-17(2)12-19-13-22(28-21-7-4-8-24(21)36)25(26-30-32-33-31-26)23(14-19)35-11-10-34(18(3)15-35)16-20-6-5-9-27-29-20/h5-6,9,13-14,17-18,21,24,28,36H,4,7-8,10-12,15-16H2,1-3H3,(H,30,31,32,33)/t18-,21?,24?/m0/s1.
What are the key properties of 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol?
2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol has a molecular weight of 491.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)anilino]cyclopentan-1-ol is sourced from PubChem (CID 177242098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).