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

C21H26N4O — CID 51422174

IUPAC7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(N3C[C@]4(C)C[C@H]3CC(C)(C)C4)ncnc12
InChIInChI=1S/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-6-5-14(26-4)7-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21-/m1/s1
InChIKeyWHCODBIWLXPJFS-LRTDBIEQSA-N
MW350.47 g/mol
LogP4.52
Rot. Bonds2

About 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole

7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 51422174) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
PubChem CID51422174
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(N3C[C@]4(C)C[C@H]3CC(C)(C)C4)ncnc12
InChIInChI=1S/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-6-5-14(26-4)7-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21-/m1/s1
InChIKeyWHCODBIWLXPJFS-LRTDBIEQSA-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 7-methoxy-4-[(1S,5R)-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

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
4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine
CID 138380505
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
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
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
7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
CID 2015860
8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
(2-amino-4-methoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110451511
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 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) is 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole is COc1ccc2c(c1)[nH]c1c(N3C[C@]4(C)C[C@H]3CC(C)(C)C4)ncnc12.
What is the InChIKey of 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is WHCODBIWLXPJFS-LRTDBIEQSA-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)15-6-5-14(26-4)7-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21-/m1/s1.
What are the key properties of 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole?
7-methoxy-4-[(1S,5R)-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 7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 51422174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).