(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

C21H26N4 — CID 57210885

IUPAC(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
SMILESCc1n[nH]c(C)c1CC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H26N4/c1-12-17(13(2)24-23-12)7-14-8-18-16-5-4-6-19-21(16)15(10-22-19)9-20(18)25(3)11-14/h4-6,10,14,18,20,22H,7-9,11H2,1-3H3,(H,23,24)/t14?,18-,20-/m1/s1
InChIKeyXKQGTVLROWPFTC-DAQNAQFFSA-N
MW334.47 g/mol
LogP3.71
Rot. Bonds2

About (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

(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 (PubChem CID 57210885) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57210885
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name(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
SMILESCc1n[nH]c(C)c1CC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H26N4/c1-12-17(13(2)24-23-12)7-14-8-18-16-5-4-6-19-21(16)15(10-22-19)9-20(18)25(3)11-14/h4-6,10,14,18,20,22H,7-9,11H2,1-3H3,(H,23,24)/t14?,18-,20-/m1/s1
InChIKeyXKQGTVLROWPFTC-DAQNAQFFSA-N
XLogP3.71
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrole-2,5-diol
CID 57141057
(6aR,9R,10aR)-7-methyl-9-(tetrazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 10040940
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
(6aR,9R,10aR)-7-methyl-9-[(4-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 10430006
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-4-hydroxy-3-methylimidazol-2-one
CID 57098230
(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70119202
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate
CID 88810743
ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate
CID 3064764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1n[nH]c(C)c1CC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of (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?
The InChIKey is XKQGTVLROWPFTC-DAQNAQFFSA-N. The full InChI is InChI=1S/C21H26N4/c1-12-17(13(2)24-23-12)7-14-8-18-16-5-4-6-19-21(16)15(10-22-19)9-20(18)25(3)11-14/h4-6,10,14,18,20,22H,7-9,11H2,1-3H3,(H,23,24)/t14?,18-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.47 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57210885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).