6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H27N5O2 — CID 135733144

IUPAC6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H27N5O2/c29-21(27-14-6-8-16-7-4-5-11-19(16)27)13-12-20-25-22-18(23(30)26-20)15-24-28(22)17-9-2-1-3-10-17/h1-3,9-10,15-16,19H,4-8,11-14H2,(H,25,26,30)/t16-,19-/m1/s1
InChIKeyHZPNHMSYESQNMD-VQIMIIECSA-N
MW405.50 g/mol
LogP3.22
Rot. Bonds4

About 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135733144) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135733144
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H27N5O2/c29-21(27-14-6-8-16-7-4-5-11-19(16)27)13-12-20-25-22-18(23(30)26-20)15-24-28(22)17-9-2-1-3-10-17/h1-3,9-10,15-16,19H,4-8,11-14H2,(H,25,26,30)/t16-,19-/m1/s1
InChIKeyHZPNHMSYESQNMD-VQIMIIECSA-N
XLogP3.22
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623605
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
6-[(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989716
N-[2-(dimethylamino)-2-oxoethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135733150
N-[[1-(dimethylamino)cyclopropyl]methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167987283
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
CID 135739478
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 135881413
6-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623603
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135926182
N-[3-(dimethylamino)propyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 154799502
N-[1-[1-(hydroxymethyl)cyclopropyl]ethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167798230

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135733144) is 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HZPNHMSYESQNMD-VQIMIIECSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-21(27-14-6-8-16-7-4-5-11-19(16)27)13-12-20-25-22-18(23(30)26-20)15-24-28(22)17-9-2-1-3-10-17/h1-3,9-10,15-16,19H,4-8,11-14H2,(H,25,26,30)/t16-,19-/m1/s1.
What are the key properties of 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 405.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135733144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).