1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid

C17H16N4O4 — CID 167892957

IUPAC1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)CN(c2ncnc3[nH]c4ccccc4c23)C1
InChIInChI=1S/C17H16N4O4/c22-16(23)9-5-10(17(24)25)7-21(6-9)15-13-11-3-1-2-4-12(11)20-14(13)18-8-19-15/h1-4,8-10H,5-7H2,(H,22,23)(H,24,25)(H,18,19,20)
InChIKeyVKICITZMKVUURU-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.72
Rot. Bonds3

About 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid

1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid (PubChem CID 167892957) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
PubChem CID167892957
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)CN(c2ncnc3[nH]c4ccccc4c23)C1
InChIInChI=1S/C17H16N4O4/c22-16(23)9-5-10(17(24)25)7-21(6-9)15-13-11-3-1-2-4-12(11)20-14(13)18-8-19-15/h1-4,8-10H,5-7H2,(H,22,23)(H,24,25)(H,18,19,20)
InChIKeyVKICITZMKVUURU-UHFFFAOYSA-N
XLogP1.72
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-(9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-ol
CID 167879751
tert-butyl N-[[4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methyl]carbamate
CID 59447938
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 930329
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
CID 56891475
3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid
CID 167970693
6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
CID 166352498
1-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138681
2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 166352496
methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
CID 166237857
(3S)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 94184844
4-(4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)morpholine
CID 59447962

Frequently Asked Questions

What is the IUPAC name of 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid?
The IUPAC name of 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid (CID 167892957) is 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid is O=C(O)C1CC(C(=O)O)CN(c2ncnc3[nH]c4ccccc4c23)C1.
What is the InChIKey of 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid?
The InChIKey is VKICITZMKVUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-16(23)9-5-10(17(24)25)7-21(6-9)15-13-11-3-1-2-4-12(11)20-14(13)18-8-19-15/h1-4,8-10H,5-7H2,(H,22,23)(H,24,25)(H,18,19,20).
What are the key properties of 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid?
1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 167892957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).