1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

C27H31N5O4 — CID 24970301

IUPAC1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C27H31N5O4/c1-3-35-24-15-19(16-25(36-4-2)26(24)31-11-5-6-12-31)18-30-13-9-21(10-14-30)32-23-8-7-20(27(33)34)17-22(23)28-29-32/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18H2,1-2H3,(H,33,34)
InChIKeyBZJQBRSJNIYKRK-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.55
Rot. Bonds9

About 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (PubChem CID 24970301) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
PubChem CID24970301
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C27H31N5O4/c1-3-35-24-15-19(16-25(36-4-2)26(24)31-11-5-6-12-31)18-30-13-9-21(10-14-30)32-23-8-7-20(27(33)34)17-22(23)28-29-32/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18H2,1-2H3,(H,33,34)
InChIKeyBZJQBRSJNIYKRK-UHFFFAOYSA-N
XLogP4.55
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525840
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68523841
1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 25070960
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 25069992
[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
3-cyclopropylbenzotriazole-5-carboxylic acid
CID 82784612
2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]-N,N-diphenylacetamide
CID 1469769
2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
CID 25072210
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 645287

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (CID 24970301) is 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The InChIKey is BZJQBRSJNIYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-3-35-24-15-19(16-25(36-4-2)26(24)31-11-5-6-12-31)18-30-13-9-21(10-14-30)32-23-8-7-20(27(33)34)17-22(23)28-29-32/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18H2,1-2H3,(H,33,34).
What are the key properties of 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 24970301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).