1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C19H28N4O2 — CID 133125682

IUPAC1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1n[nH]c3c1CCCC3)C2
InChIInChI=1S/C19H28N4O2/c1-13(24)22-10-14-6-7-15(12-22)23(11-14)19(25)9-8-18-16-4-2-3-5-17(16)20-21-18/h14-15H,2-12H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyTVJUHYQUUVIMOW-CABCVRRESA-N
MW344.46 g/mol
LogP1.69
Rot. Bonds3

About 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 133125682) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID133125682
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1n[nH]c3c1CCCC3)C2
InChIInChI=1S/C19H28N4O2/c1-13(24)22-10-14-6-7-15(12-22)23(11-14)19(25)9-8-18-16-4-2-3-5-17(16)20-21-18/h14-15H,2-12H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyTVJUHYQUUVIMOW-CABCVRRESA-N
XLogP1.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133115596
(1R*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133119675
3-{3-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole
CID 133131427
3-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole
CID 133136626
(1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138145
(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155541680
1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]azepan-3-amine
CID 70759251
(4-isopropylpiperazino)(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017432
3-(Piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
CID 53017445
(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721138
1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70767195
(1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779041

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 133125682) is 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is CC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1n[nH]c3c1CCCC3)C2.
What is the InChIKey of 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is TVJUHYQUUVIMOW-CABCVRRESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13(24)22-10-14-6-7-15(12-22)23(11-14)19(25)9-8-18-16-4-2-3-5-17(16)20-21-18/h14-15H,2-12H2,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 133125682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).