4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole

C17H23ClN4 — CID 70783312

IUPAC4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
SMILESCN1C[C@H]2CC[C@@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2
InChIInChI=1S/C17H23ClN4/c1-20-8-12-6-7-13(20)10-22(9-12)11-15-17-14(18)4-3-5-16(17)21(2)19-15/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyMIOMDHTUQMOSSD-CHWSQXEVSA-N
MW318.85 g/mol
LogP2.75
Rot. Bonds2

About 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole

4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole (PubChem CID 70783312) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
PubChem CID70783312
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
SMILESCN1C[C@H]2CC[C@@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2
InChIInChI=1S/C17H23ClN4/c1-20-8-12-6-7-13(20)10-22(9-12)11-15-17-14(18)4-3-5-16(17)21(2)19-15/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyMIOMDHTUQMOSSD-CHWSQXEVSA-N
XLogP2.75
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-1-methylindazole
CID 77085597
(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
CID 77090552
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72920842
(4S,9aR)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 154821468
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72872412
4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazine-1-sulfonamide
CID 77078858
[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137342820
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705191
4-[(3R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136762318
4-chloro-1-methyl-3-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]indazole
CID 95714091
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-4-chloro-1-methylindazole;dihydrochloride
CID 154896453

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole?
The IUPAC name of 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole (CID 70783312) is 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole.
What is the SMILES notation for 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole?
The canonical SMILES for 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole is CN1C[C@H]2CC[C@@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2.
What is the InChIKey of 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole?
The InChIKey is MIOMDHTUQMOSSD-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-20-8-12-6-7-13(20)10-22(9-12)11-15-17-14(18)4-3-5-16(17)21(2)19-15/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole?
4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole has a molecular weight of 318.85 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole is sourced from PubChem (CID 70783312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).