4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol

C17H20N4O2 — CID 127024101

IUPAC4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol
SMILESCc1nc(N2CCC(CO)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIInChI=1S/C17H20N4O2/c1-10-18-16-15(13-8-12(23)2-3-14(13)20-16)17(19-10)21-6-4-11(9-22)5-7-21/h2-3,8,11,22-23H,4-7,9H2,1H3,(H,18,19,20)
InChIKeySYLKFPCJGGSMDV-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.33
Rot. Bonds2

About 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol

4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol (PubChem CID 127024101) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol
PubChem CID127024101
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol
SMILESCc1nc(N2CCC(CO)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIInChI=1S/C17H20N4O2/c1-10-18-16-15(13-8-12(23)2-3-14(13)20-16)17(19-10)21-6-4-11(9-22)5-7-21/h2-3,8,11,22-23H,4-7,9H2,1H3,(H,18,19,20)
InChIKeySYLKFPCJGGSMDV-UHFFFAOYSA-N
XLogP2.33
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol?
The IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol (CID 127024101) is 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol?
The canonical SMILES for 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol is Cc1nc(N2CCC(CO)CC2)c2c(n1)[nH]c1ccc(O)cc12.
What is the InChIKey of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol?
The InChIKey is SYLKFPCJGGSMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-18-16-15(13-8-12(23)2-3-14(13)20-16)17(19-10)21-6-4-11(9-22)5-7-21/h2-3,8,11,22-23H,4-7,9H2,1H3,(H,18,19,20).
What are the key properties of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol?
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol has a molecular weight of 312.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol is sourced from PubChem (CID 127024101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).