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

C17H20N4 — CID 930329

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESC[C@@H]1C[C@@H](C)CN(c2ncnc3c2[nH]c2ccccc23)C1
InChIInChI=1S/C17H20N4/c1-11-7-12(2)9-21(8-11)17-16-15(18-10-19-17)13-5-3-4-6-14(13)20-16/h3-6,10-12,20H,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyBAGPADIMSAEOGA-VXGBXAGGSA-N
MW280.38 g/mol
LogP3.59
Rot. Bonds1

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

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 930329) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID930329
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESC[C@@H]1C[C@@H](C)CN(c2ncnc3c2[nH]c2ccccc23)C1
InChIInChI=1S/C17H20N4/c1-11-7-12(2)9-21(8-11)17-16-15(18-10-19-17)13-5-3-4-6-14(13)20-16/h3-6,10-12,20H,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyBAGPADIMSAEOGA-VXGBXAGGSA-N
XLogP3.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 940179
4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771280
4-[4-(4-chlorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771273
2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 5222134
8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 921248
4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 3782879
(2R,6S)-2,6-dimethyl-4-(9-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 941513
(2R,6R)-4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 940941
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771276
(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 946665
1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
CID 167892957

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole (CID 930329) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole is C[C@@H]1C[C@@H](C)CN(c2ncnc3c2[nH]c2ccccc23)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is BAGPADIMSAEOGA-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20N4/c1-11-7-12(2)9-21(8-11)17-16-15(18-10-19-17)13-5-3-4-6-14(13)20-16/h3-6,10-12,20H,7-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 280.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 930329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).