4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C23H27N5O — CID 170704869

IUPAC4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cc3c(N4CC5CC[C@@H](C4)N5C4CCC4)ccnc3[nH]2)ccn1
InChIInChI=1S/C23H27N5O/c1-29-22-11-15(7-9-24-22)20-12-19-21(8-10-25-23(19)26-20)27-13-17-5-6-18(14-27)28(17)16-3-2-4-16/h7-12,16-18H,2-6,13-14H2,1H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyMXGCGJAQMSSCRG-ZENAZSQFSA-N
MW389.50 g/mol
LogP3.84
Rot. Bonds4

About 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 170704869) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID170704869
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cc3c(N4CC5CC[C@@H](C4)N5C4CCC4)ccnc3[nH]2)ccn1
InChIInChI=1S/C23H27N5O/c1-29-22-11-15(7-9-24-22)20-12-19-21(8-10-25-23(19)26-20)27-13-17-5-6-18(14-27)28(17)16-3-2-4-16/h7-12,16-18H,2-6,13-14H2,1H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyMXGCGJAQMSSCRG-ZENAZSQFSA-N
XLogP3.84
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
CID 170704857
[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161432
4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413894
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
2-methoxy-4-(1H-pyrazol-5-yl)pyridine
CID 130977878
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride
CID 164572977
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161431
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 170704869) is 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(-c2cc3c(N4CC5CC[C@@H](C4)N5C4CCC4)ccnc3[nH]2)ccn1.
What is the InChIKey of 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MXGCGJAQMSSCRG-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H27N5O/c1-29-22-11-15(7-9-24-22)20-12-19-21(8-10-25-23(19)26-20)27-13-17-5-6-18(14-27)28(17)16-3-2-4-16/h7-12,16-18H,2-6,13-14H2,1H3,(H,25,26)/t17-,18?/m0/s1.
What are the key properties of 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 389.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 170704869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).