4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole

C18H22N4 — CID 4534736

IUPAC4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)[nH]c1c(N3CC(C)CC(C)C3)ncnc12
InChIInChI=1S/C18H22N4/c1-11-4-5-14-15(7-11)21-17-16(14)19-10-20-18(17)22-8-12(2)6-13(3)9-22/h4-5,7,10,12-13,21H,6,8-9H2,1-3H3
InChIKeyMJNFFGIXKKHGTG-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.90
Rot. Bonds1

About 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole

4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole (PubChem CID 4534736) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
PubChem CID4534736
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)[nH]c1c(N3CC(C)CC(C)C3)ncnc12
InChIInChI=1S/C18H22N4/c1-11-4-5-14-15(7-11)21-17-16(14)19-10-20-18(17)22-8-12(2)6-13(3)9-22/h4-5,7,10,12-13,21H,6,8-9H2,1-3H3
InChIKeyMJNFFGIXKKHGTG-UHFFFAOYSA-N
XLogP3.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole (CID 4534736) is 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole is Cc1ccc2c(c1)[nH]c1c(N3CC(C)CC(C)C3)ncnc12.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole?
The InChIKey is MJNFFGIXKKHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-11-4-5-14-15(7-11)21-17-16(14)19-10-20-18(17)22-8-12(2)6-13(3)9-22/h4-5,7,10,12-13,21H,6,8-9H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole?
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole has a molecular weight of 294.40 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 4534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).