6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine

C26H31N5 — CID 137472581

IUPAC6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3c2C(C)C)cn2cnnc2c1C
InChIInChI=1S/C26H31N5/c1-14(2)24-21-11-17(18-9-19-6-7-20(10-18)28-19)5-8-23(21)29-25(24)22-12-31-13-27-30-26(31)16(4)15(22)3/h5,8,11-14,18-20,28-29H,6-7,9-10H2,1-4H3/t18?,19-,20+
InChIKeySHLLVQMYIUKQAD-IHWFROFDSA-N
MW413.57 g/mol
LogP5.62
Rot. Bonds3

About 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine

6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 137472581) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID137472581
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3c2C(C)C)cn2cnnc2c1C
InChIInChI=1S/C26H31N5/c1-14(2)24-21-11-17(18-9-19-6-7-20(10-18)28-19)5-8-23(21)29-25(24)22-12-31-13-27-30-26(31)16(4)15(22)3/h5,8,11-14,18-20,28-29H,6-7,9-10H2,1-4H3/t18?,19-,20+
InChIKeySHLLVQMYIUKQAD-IHWFROFDSA-N
XLogP5.62
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

7,8-dimethyl-6-[5-[(1R,5S)-8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 137472586
6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
CID 155642634
6-[5-[2,6-dimethyl-1-(2-methylsulfanylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
CID 167082328
2-[3-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidin-1-yl]-N,N-dimethylacetamide
CID 154639571
2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]amino]-N,N-dimethylacetamide
CID 154639518
2-[4-[2-(8-chloro-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetonitrile
CID 137464085
8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 137464195
3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclobutan-1-amine
CID 154639415
8-methyl-6-[5-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 167082320
6-[5-(azetidin-3-yl)-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 154639610
5-piperidin-4-yl-3-propan-2-yl-2-(2,3,6-trimethyl-4-pyridinyl)-1H-indole
CID 134330320
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1-ethyl-3,4-dimethylpyridin-2-one
CID 137464389

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine (CID 137472581) is 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine is Cc1c(-c2[nH]c3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3c2C(C)C)cn2cnnc2c1C.
What is the InChIKey of 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is SHLLVQMYIUKQAD-IHWFROFDSA-N. The full InChI is InChI=1S/C26H31N5/c1-14(2)24-21-11-17(18-9-19-6-7-20(10-18)28-19)5-8-23(21)29-25(24)22-12-31-13-27-30-26(31)16(4)15(22)3/h5,8,11-14,18-20,28-29H,6-7,9-10H2,1-4H3/t18?,19-,20+.
What are the key properties of 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?
6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 413.57 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 137472581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).