N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline

C26H37N9 — CID 177242087

IUPACN-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline
SMILESCC(C)Cc1cc(NC2CCCC2)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C26H37N9/c1-18(2)13-20-14-23(28-21-7-4-5-8-21)25(26-30-32-33-31-26)24(15-20)35-12-11-34(19(3)16-35)17-22-9-6-10-27-29-22/h6,9-10,14-15,18-19,21,28H,4-5,7-8,11-13,16-17H2,1-3H3,(H,30,31,32,33)/t19-/m0/s1
InChIKeyBCRZTPDVJCXFNJ-IBGZPJMESA-N
MW475.65 g/mol
LogP3.92
Rot. Bonds8

About N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline

N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline (PubChem CID 177242087) has the molecular formula C26H37N9 and a molecular weight of 475.65 g/mol. Its IUPAC name is N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline
PubChem CID177242087
Molecular FormulaC26H37N9
Molecular Weight475.65 g/mol
Exact Mass475.32
IUPAC NameN-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline
SMILESCC(C)Cc1cc(NC2CCCC2)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C26H37N9/c1-18(2)13-20-14-23(28-21-7-4-5-8-21)25(26-30-32-33-31-26)24(15-20)35-12-11-34(19(3)16-35)17-22-9-6-10-27-29-22/h6,9-10,14-15,18-19,21,28H,4-5,7-8,11-13,16-17H2,1-3H3,(H,30,31,32,33)/t19-/m0/s1
InChIKeyBCRZTPDVJCXFNJ-IBGZPJMESA-N
XLogP3.92
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline (CID 177242087) is N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline is CC(C)Cc1cc(NC2CCCC2)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1.
What is the InChIKey of N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline?
The InChIKey is BCRZTPDVJCXFNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H37N9/c1-18(2)13-20-14-23(28-21-7-4-5-8-21)25(26-30-32-33-31-26)24(15-20)35-12-11-34(19(3)16-35)17-22-9-6-10-27-29-22/h6,9-10,14-15,18-19,21,28H,4-5,7-8,11-13,16-17H2,1-3H3,(H,30,31,32,33)/t19-/m0/s1.
What are the key properties of N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline?
N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline has a molecular weight of 475.65 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-(2-methylpropyl)-3-[(3S)-3-methyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 177242087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).