4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid

C22H22N4O4 — CID 155194783

IUPAC4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid
SMILESCC1(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)O)CC1
InChIInChI=1S/C22H22N4O4/c1-22(7-9-25(10-8-22)21(29)30)26-12-13(11-23-26)19(27)15-5-6-17-18-14(15)3-2-4-16(18)20(28)24-17/h2-6,11-12,19,27H,7-10H2,1H3,(H,24,28)(H,29,30)
InChIKeyKYWQWDNZJIJJSA-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds3

About 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid

4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid (PubChem CID 155194783) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid
PubChem CID155194783
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid
SMILESCC1(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)O)CC1
InChIInChI=1S/C22H22N4O4/c1-22(7-9-25(10-8-22)21(29)30)26-12-13(11-23-26)19(27)15-5-6-17-18-14(15)3-2-4-16(18)20(28)24-17/h2-6,11-12,19,27H,7-10H2,1H3,(H,24,28)(H,29,30)
InChIKeyKYWQWDNZJIJJSA-UHFFFAOYSA-N
XLogP3.17
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid (CID 155194783) is 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid is CC1(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?
The InChIKey is KYWQWDNZJIJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-22(7-9-25(10-8-22)21(29)30)26-12-13(11-23-26)19(27)15-5-6-17-18-14(15)3-2-4-16(18)20(28)24-17/h2-6,11-12,19,27H,7-10H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?
4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 155194783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).