5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine

C23H29N5O — CID 13251460

IUPAC5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine
SMILESCO[C@]12C[C@@H](Cc3c(C)nc(N)nc3C)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13
InChIInChI=1S/C23H29N5O/c1-13-17(14(2)27-22(24)26-13)8-15-10-23(29-4)18-6-5-7-19-21(18)16(11-25-19)9-20(23)28(3)12-15/h5-7,11,15,20,25H,8-10,12H2,1-4H3,(H2,24,26,27)/t15-,20-,23+/m1/s1
InChIKeyIFSIUPFWEOPCQH-OFSQETHSSA-N
MW391.52 g/mol
LogP3.12
Rot. Bonds3

About 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine

5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 13251460) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine
PubChem CID13251460
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine
SMILESCO[C@]12C[C@@H](Cc3c(C)nc(N)nc3C)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13
InChIInChI=1S/C23H29N5O/c1-13-17(14(2)27-22(24)26-13)8-15-10-23(29-4)18-6-5-7-19-21(18)16(11-25-19)9-20(23)28(3)12-15/h5-7,11,15,20,25H,8-10,12H2,1-4H3,(H2,24,26,27)/t15-,20-,23+/m1/s1
InChIKeyIFSIUPFWEOPCQH-OFSQETHSSA-N
XLogP3.12
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine with MolForge

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Related Compounds

(6aR)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 129213344
2-[(6aR,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]acetic acid
CID 70184799
[(6aR,9R,10aS)-7-methyl-10a-(trideuteriomethoxy)-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 139024106
[(6aR,9S,10aS)-10a-methoxy-6,6a,7,8,9,10-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 70255341
(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline
CID 70185093
(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride
CID 54612734
[(6aR,9R,10aS)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 21156212
[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 67898994
(6aR,10aR)-9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57210885
(7R)-4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 138969772
2-(10a-methoxy-4,5,7-trimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl)-N'-hydroxyethanimidamide
CID 54070183
[(6aS,9S,10aR)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
CID 941502

Frequently Asked Questions

What is the IUPAC name of 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine (CID 13251460) is 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine is CO[C@]12C[C@@H](Cc3c(C)nc(N)nc3C)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13.
What is the InChIKey of 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is IFSIUPFWEOPCQH-OFSQETHSSA-N. The full InChI is InChI=1S/C23H29N5O/c1-13-17(14(2)27-22(24)26-13)8-15-10-23(29-4)18-6-5-7-19-21(18)16(11-25-19)9-20(23)28(3)12-15/h5-7,11,15,20,25H,8-10,12H2,1-4H3,(H2,24,26,27)/t15-,20-,23+/m1/s1.
What are the key properties of 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine?
5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 391.52 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 13251460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).