1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine

C23H29N7O2 — CID 3229292

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
SMILESCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N7O2/c1-23(2,3)30-22(25-26-27-30)21(18-6-4-5-9-24-18)29-12-10-28(11-13-29)15-17-7-8-19-20(14-17)32-16-31-19/h4-9,14,21H,10-13,15-16H2,1-3H3
InChIKeyYHKASBFDIDTUPO-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.46
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine (PubChem CID 3229292) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
PubChem CID3229292
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
SMILESCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N7O2/c1-23(2,3)30-22(25-26-27-30)21(18-6-4-5-9-24-18)29-12-10-28(11-13-29)15-17-7-8-19-20(14-17)32-16-31-19/h4-9,14,21H,10-13,15-16H2,1-3H3
InChIKeyYHKASBFDIDTUPO-UHFFFAOYSA-N
XLogP2.46
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606762
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606758
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668213
7-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920
7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6555714
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]pyridine
CID 3229114
7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol
CID 171148373
6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
CID 3193630
1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229215
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine (CID 3229292) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine is CC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine?
The InChIKey is YHKASBFDIDTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-23(2,3)30-22(25-26-27-30)21(18-6-4-5-9-24-18)29-12-10-28(11-13-29)15-17-7-8-19-20(14-17)32-16-31-19/h4-9,14,21H,10-13,15-16H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine has a molecular weight of 435.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine is sourced from PubChem (CID 3229292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).