N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine

C21H22ClN7 — CID 46249531

IUPACN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine
SMILESClc1ccccc1CN1CCC(CNc2nn3nnnc3c3ccccc23)CC1
InChIInChI=1S/C21H22ClN7/c22-19-8-4-1-5-16(19)14-28-11-9-15(10-12-28)13-23-20-17-6-2-3-7-18(17)21-24-26-27-29(21)25-20/h1-8,15H,9-14H2,(H,23,25)
InChIKeyAGGSSGBQWMUHPA-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.65
Rot. Bonds5

About N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine

N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine (PubChem CID 46249531) has the molecular formula C21H22ClN7 and a molecular weight of 407.91 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine
PubChem CID46249531
Molecular FormulaC21H22ClN7
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine
SMILESClc1ccccc1CN1CCC(CNc2nn3nnnc3c3ccccc23)CC1
InChIInChI=1S/C21H22ClN7/c22-19-8-4-1-5-16(19)14-28-11-9-15(10-12-28)13-23-20-17-6-2-3-7-18(17)21-24-26-27-29(21)25-20/h1-8,15H,9-14H2,(H,23,25)
InChIKeyAGGSSGBQWMUHPA-UHFFFAOYSA-N
XLogP3.65
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine (CID 46249531) is N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine is Clc1ccccc1CN1CCC(CNc2nn3nnnc3c3ccccc23)CC1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine?
The InChIKey is AGGSSGBQWMUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7/c22-19-8-4-1-5-16(19)14-28-11-9-15(10-12-28)13-23-20-17-6-2-3-7-18(17)21-24-26-27-29(21)25-20/h1-8,15H,9-14H2,(H,23,25).
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine?
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine has a molecular weight of 407.91 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]tetrazolo[5,1-a]phthalazin-6-amine is sourced from PubChem (CID 46249531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).