(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine

C18H25N5O2 — CID 97129862

IUPAC(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(CCCn2cnnn2)C1
InChIInChI=1S/C18H25N5O2/c1-18(11-15-4-5-16-17(10-15)25-14-24-16)6-2-7-22(12-18)8-3-9-23-13-19-20-21-23/h4-5,10,13H,2-3,6-9,11-12,14H2,1H3/t18-/m0/s1
InChIKeyGIMYOUCCAYCLAJ-SFHVURJKSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine

(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine (PubChem CID 97129862) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
PubChem CID97129862
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(CCCn2cnnn2)C1
InChIInChI=1S/C18H25N5O2/c1-18(11-15-4-5-16-17(10-15)25-14-24-16)6-2-7-22(12-18)8-3-9-23-13-19-20-21-23/h4-5,10,13H,2-3,6-9,11-12,14H2,1H3/t18-/m0/s1
InChIKeyGIMYOUCCAYCLAJ-SFHVURJKSA-N
XLogP2.14
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 72885223
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 97123443
3-[[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl]pyridin-2-amine
CID 97270188
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
CID 97110453
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
CID 97140255
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine (CID 97129862) is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine is C[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(CCCn2cnnn2)C1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine?
The InChIKey is GIMYOUCCAYCLAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(11-15-4-5-16-17(10-15)25-14-24-16)6-2-7-22(12-18)8-3-9-23-13-19-20-21-23/h4-5,10,13H,2-3,6-9,11-12,14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine?
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine has a molecular weight of 343.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine is sourced from PubChem (CID 97129862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).