8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole

C21H26N4O — CID 98135372

IUPAC8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)ncnc3c2c1
InChIInChI=1S/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-7-14(26-4)5-6-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21+/m0/s1
InChIKeyQPGPAELKASZCLS-YEJXKQKISA-N
MW350.47 g/mol
LogP4.52
Rot. Bonds2

About 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole

8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 98135372) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
PubChem CID98135372
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)ncnc3c2c1
InChIInChI=1S/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-7-14(26-4)5-6-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21+/m0/s1
InChIKeyQPGPAELKASZCLS-YEJXKQKISA-N
XLogP4.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole with MolForge

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Related Compounds

7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
CID 51422174
4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine
CID 138380505
8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
CID 19140777
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
8-methoxy-4-methyl-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline
CID 98114849
(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978824
(2R,6R)-4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 940941
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 3799067

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole (CID 98135372) is 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole is COc1ccc2[nH]c3c(N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)ncnc3c2c1.
What is the InChIKey of 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is QPGPAELKASZCLS-YEJXKQKISA-N. The full InChI is InChI=1S/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-7-14(26-4)5-6-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21+/m0/s1.
What are the key properties of 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 350.47 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 98135372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).