1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol

C21H25N5O2 — CID 135096444

IUPAC1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol
SMILESCOc1ccc2[nH]c3c(c2c1)CN(c1nccc(N2CCCC(O)C2)n1)CC3
InChIInChI=1S/C21H25N5O2/c1-28-15-4-5-18-16(11-15)17-13-26(10-7-19(17)23-18)21-22-8-6-20(24-21)25-9-2-3-14(27)12-25/h4-6,8,11,14,23,27H,2-3,7,9-10,12-13H2,1H3
InChIKeyILDOJYJZMOXHEN-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.49
Rot. Bonds3

About 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol

1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 135096444) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol
PubChem CID135096444
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol
SMILESCOc1ccc2[nH]c3c(c2c1)CN(c1nccc(N2CCCC(O)C2)n1)CC3
InChIInChI=1S/C21H25N5O2/c1-28-15-4-5-18-16(11-15)17-13-26(10-7-19(17)23-18)21-22-8-6-20(24-21)25-9-2-3-14(27)12-25/h4-6,8,11,14,23,27H,2-3,7,9-10,12-13H2,1H3
InChIKeyILDOJYJZMOXHEN-UHFFFAOYSA-N
XLogP2.49
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-2-(9-methylpurin-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 163307818
[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine
CID 56702975
(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168957107
4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
(3R)-1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95122048
1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 50953364
(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
CID 95205893
(3R)-1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol
CID 99933862
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816

Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol (CID 135096444) is 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol is COc1ccc2[nH]c3c(c2c1)CN(c1nccc(N2CCCC(O)C2)n1)CC3.
What is the InChIKey of 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is ILDOJYJZMOXHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-15-4-5-18-16(11-15)17-13-26(10-7-19(17)23-18)21-22-8-6-20(24-21)25-9-2-3-14(27)12-25/h4-6,8,11,14,23,27H,2-3,7,9-10,12-13H2,1H3.
What are the key properties of 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol?
1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 379.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 135096444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).