1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H23N5O — CID 70762773

IUPAC1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1n[nH]c2ccccc12)N1C[C@H]2CC[C@@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C21H23N5O/c27-21(20-18-3-1-2-4-19(18)23-24-20)26-13-16-5-6-17(26)14-25(12-16)11-15-7-9-22-10-8-15/h1-4,7-10,16-17H,5-6,11-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyIIFKCVRKFJXZAS-DLBZAZTESA-N
MW361.45 g/mol
LogP2.69
Rot. Bonds3

About 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70762773) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70762773
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1n[nH]c2ccccc12)N1C[C@H]2CC[C@@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C21H23N5O/c27-21(20-18-3-1-2-4-19(18)23-24-20)26-13-16-5-6-17(26)14-25(12-16)11-15-7-9-22-10-8-15/h1-4,7-10,16-17H,5-6,11-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyIIFKCVRKFJXZAS-DLBZAZTESA-N
XLogP2.69
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-indazol-3-yl)methanone
CID 72843968
[(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
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 59749066
1-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 155560406
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329
[(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
2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone
CID 11161171
2-butoxy-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70776201
(4-propan-2-yloxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70738267
1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70783080
(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

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70762773) is 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1n[nH]c2ccccc12)N1C[C@H]2CC[C@@H]1CN(Cc1ccncc1)C2.
What is the InChIKey of 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is IIFKCVRKFJXZAS-DLBZAZTESA-N. The full InChI is InChI=1S/C21H23N5O/c27-21(20-18-3-1-2-4-19(18)23-24-20)26-13-16-5-6-17(26)14-25(12-16)11-15-7-9-22-10-8-15/h1-4,7-10,16-17H,5-6,11-14H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 361.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70762773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).