(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H28N6O — CID 72891438

IUPAC(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCN1CCc2[nH]nc(C(=O)N3C[C@H]4CC[C@@H]3CN(Cc3cccnc3)C4)c2C1
InChIInChI=1S/C21H28N6O/c1-25-8-6-19-18(14-25)20(24-23-19)21(28)27-12-16-4-5-17(27)13-26(11-16)10-15-3-2-7-22-9-15/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyVJJNRYYEOUKNND-DLBZAZTESA-N
MW380.50 g/mol
LogP1.53
Rot. Bonds3

About (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72891438) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72891438
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCN1CCc2[nH]nc(C(=O)N3C[C@H]4CC[C@@H]3CN(Cc3cccnc3)C4)c2C1
InChIInChI=1S/C21H28N6O/c1-25-8-6-19-18(14-25)20(24-23-19)21(28)27-12-16-4-5-17(27)13-26(11-16)10-15-3-2-7-22-9-15/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyVJJNRYYEOUKNND-DLBZAZTESA-N
XLogP1.53
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

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Related Compounds

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 70759840
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 72894396
[3-(dimethylamino)phenyl]-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70704869
(4-hydroxy-3-methylphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731938
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
(4-methylpiperazin-1-yl)-[6-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97389003
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 156605061
(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70766561
(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155556492
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72891438) is (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CN1CCc2[nH]nc(C(=O)N3C[C@H]4CC[C@@H]3CN(Cc3cccnc3)C4)c2C1.
What is the InChIKey of (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is VJJNRYYEOUKNND-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N6O/c1-25-8-6-19-18(14-25)20(24-23-19)21(28)27-12-16-4-5-17(27)13-26(11-16)10-15-3-2-7-22-9-15/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 380.50 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72891438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).