8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole

C17H19ClN4 — CID 940179

IUPAC8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESC[C@H]1C[C@H](C)CN(c2ncnc3c2[nH]c2ccc(Cl)cc23)C1
InChIInChI=1S/C17H19ClN4/c1-10-5-11(2)8-22(7-10)17-16-15(19-9-20-17)13-6-12(18)3-4-14(13)21-16/h3-4,6,9-11,21H,5,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyWJRUYSMPAWJXJF-QWRGUYRKSA-N
MW314.82 g/mol
LogP4.25
Rot. Bonds1

About 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole

8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 940179) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID940179
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESC[C@H]1C[C@H](C)CN(c2ncnc3c2[nH]c2ccc(Cl)cc23)C1
InChIInChI=1S/C17H19ClN4/c1-10-5-11(2)8-22(7-10)17-16-15(19-9-20-17)13-6-12(18)3-4-14(13)21-16/h3-4,6,9-11,21H,5,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyWJRUYSMPAWJXJF-QWRGUYRKSA-N
XLogP4.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole (CID 940179) is 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole is C[C@H]1C[C@H](C)CN(c2ncnc3c2[nH]c2ccc(Cl)cc23)C1.
What is the InChIKey of 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is WJRUYSMPAWJXJF-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-10-5-11(2)8-22(7-10)17-16-15(19-9-20-17)13-6-12(18)3-4-14(13)21-16/h3-4,6,9-11,21H,5,7-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 314.82 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 940179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).