1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C21H33N6O4+ — CID 6986022

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1cc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCC(C(N)=O)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32N6O4/c1-21(2,3)27-20(23-24-25-27)17(26-9-7-13(8-10-26)19(22)28)14-11-15(29-4)18(31-6)16(12-14)30-5/h11-13,17H,7-10H2,1-6H3,(H2,22,28)/p+1/t17-/m1/s1
InChIKeyWMLQYAFRBXNOLM-QGZVFWFLSA-O
MW433.53 g/mol
LogP0.32
Rot. Bonds7

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986022) has the molecular formula C21H33N6O4+ and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID6986022
Molecular FormulaC21H33N6O4+
Molecular Weight433.53 g/mol
Exact Mass433.26
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1cc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCC(C(N)=O)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32N6O4/c1-21(2,3)27-20(23-24-25-27)17(26-9-7-13(8-10-26)19(22)28)14-11-15(29-4)18(31-6)16(12-14)30-5/h11-13,17H,7-10H2,1-6H3,(H2,22,28)/p+1/t17-/m1/s1
InChIKeyWMLQYAFRBXNOLM-QGZVFWFLSA-O
XLogP0.32
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7221433
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7391655
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 6986022) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is COc1cc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCC(C(N)=O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is WMLQYAFRBXNOLM-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H32N6O4/c1-21(2,3)27-20(23-24-25-27)17(26-9-7-13(8-10-26)19(22)28)14-11-15(29-4)18(31-6)16(12-14)30-5/h11-13,17H,7-10H2,1-6H3,(H2,22,28)/p+1/t17-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).