(10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C42H43N5 — CID 137454421

IUPAC(10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC[C@H]1C2CCC(c3ccccc32)N1c1cc2cc(-c3ccc4c(c3)N3CCC4(C)N(c4cc5ccccc5n4C)[C@H]3C)ccc2n1C
InChIInChI=1S/C42H43N5/c1-26-32-16-19-38(34-12-8-7-11-33(32)34)46(26)40-25-31-22-28(15-18-37(31)43(40)4)29-14-17-35-39(23-29)45-21-20-42(35,3)47(27(45)2)41-24-30-10-6-9-13-36(30)44(41)5/h6-15,17-18,22-27,32,38H,16,19-21H2,1-5H3/t26-,27-,32?,38?,42?/m0/s1
InChIKeyUIXMDWNFYIRWBK-OJXZCTIHSA-N
MW617.84 g/mol
LogP9.46
Rot. Bonds3

About (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

(10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 137454421) has the molecular formula C42H43N5 and a molecular weight of 617.84 g/mol. Its IUPAC name is (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID137454421
Molecular FormulaC42H43N5
Molecular Weight617.84 g/mol
Exact Mass617.35
IUPAC Name(10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC[C@H]1C2CCC(c3ccccc32)N1c1cc2cc(-c3ccc4c(c3)N3CCC4(C)N(c4cc5ccccc5n4C)[C@H]3C)ccc2n1C
InChIInChI=1S/C42H43N5/c1-26-32-16-19-38(34-12-8-7-11-33(32)34)46(26)40-25-31-22-28(15-18-37(31)43(40)4)29-14-17-35-39(23-29)45-21-20-42(35,3)47(27(45)2)41-24-30-10-6-9-13-36(30)44(41)5/h6-15,17-18,22-27,32,38H,16,19-21H2,1-5H3/t26-,27-,32?,38?,42?/m0/s1
InChIKeyUIXMDWNFYIRWBK-OJXZCTIHSA-N
XLogP9.46
TPSA19.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

8,10-dimethyl-9-(1-methylindol-2-yl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;8,10-dimethyl-9-(1-methylindol-2-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-methyl-2-(1-methylindol-2-yl)-2-azatricyclo[2.2.2.21,4]decane;10-methyl-9-(1-methylindol-2-yl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;1-methyl-2-(1,3,4,5-tetramethyl-2-azabicyclo[2.2.2]octan-2-yl)indole
CID 162295981
9,10-dimethyl-11-(1-methylindol-2-yl)-9,11-diazatricyclo[6.3.2.02,7]trideca-2,4,6-triene;7-methyl-6-(1-methylindol-2-yl)-1,6-diazabicyclo[3.2.2]nonane
CID 162296717
1-methyl-2-(1,3,4,5-tetramethyl-2-azabicyclo[2.2.2]octan-2-yl)indole
CID 162295453
2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole
CID 137454881
3-cyclooctyl-1-methylquinolin-2-one
CID 166438845
1-methyl-3-(4-oxocyclohexyl)quinolin-2-one
CID 116985109
(10R)-10-methyl-9-(1-methylindol-2-yl)-1-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 137454887
(6S)-6,7-dimethyl-5-(1-methylindol-2-yl)-6H-benzo[d][1,3]benzodiazepine
CID 137454883
3-(4-hydroxycyclohexyl)-1-methylquinolin-2-one
CID 116985108
3-[1-(hydroxymethyl)cyclopropyl]-1-methylquinolin-2-one
CID 116985117
3,4-dimethyl-2-(2,4,6-trimethyl-3-pyridinyl)-2-azabicyclo[2.2.2]octane;8,10-dimethyl-9-(2,4,6-trimethyl-3-pyridinyl)-1,9-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-methyl-2-(2,4,6-trimethyl-3-pyridinyl)-2-azabicyclo[2.2.2]octane;10-methyl-9-(2,4,6-trimethyl-3-pyridinyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8,10-trimethyl-9-(2,4,6-trimethyl-3-pyridinyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296021
benzene;1-methyl-2-phenylindole
CID 158316839

Frequently Asked Questions

What is the IUPAC name of (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 137454421) is (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is C[C@H]1C2CCC(c3ccccc32)N1c1cc2cc(-c3ccc4c(c3)N3CCC4(C)N(c4cc5ccccc5n4C)[C@H]3C)ccc2n1C.
What is the InChIKey of (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is UIXMDWNFYIRWBK-OJXZCTIHSA-N. The full InChI is InChI=1S/C42H43N5/c1-26-32-16-19-38(34-12-8-7-11-33(32)34)46(26)40-25-31-22-28(15-18-37(31)43(40)4)29-14-17-35-39(23-29)45-21-20-42(35,3)47(27(45)2)41-24-30-10-6-9-13-36(30)44(41)5/h6-15,17-18,22-27,32,38H,16,19-21H2,1-5H3/t26-,27-,32?,38?,42?/m0/s1.
What are the key properties of (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
(10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 617.84 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-8,10-dimethyl-9-(1-methylindol-2-yl)-4-[1-methyl-2-[(10S)-10-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]indol-5-yl]-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 137454421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).