6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

C22H27ClN6O2 — CID 138374382

IUPAC6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCOc1ncc(C2NNC3CC4NC(=O)N(CCc5cccc(Cl)c5)CC4CC32)cn1
InChIInChI=1S/C22H27ClN6O2/c1-31-21-24-10-15(11-25-21)20-17-8-14-12-29(6-5-13-3-2-4-16(23)7-13)22(30)26-18(14)9-19(17)27-28-20/h2-4,7,10-11,14,17-20,27-28H,5-6,8-9,12H2,1H3,(H,26,30)
InChIKeyLCDNJAZPZSMHIY-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.32
Rot. Bonds5

About 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (PubChem CID 138374382) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
PubChem CID138374382
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCOc1ncc(C2NNC3CC4NC(=O)N(CCc5cccc(Cl)c5)CC4CC32)cn1
InChIInChI=1S/C22H27ClN6O2/c1-31-21-24-10-15(11-25-21)20-17-8-14-12-29(6-5-13-3-2-4-16(23)7-13)22(30)26-18(14)9-19(17)27-28-20/h2-4,7,10-11,14,17-20,27-28H,5-6,8-9,12H2,1H3,(H,26,30)
InChIKeyLCDNJAZPZSMHIY-UHFFFAOYSA-N
XLogP2.32
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one with MolForge

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Related Compounds

6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one
CID 138374393
6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374371
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374431
1-[2-(3-chlorophenyl)ethyl]-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185855
(4R)-1-[2-(3-chlorophenyl)ethyl]-4-(cyclopropylmethylamino)pyrrolidin-2-one
CID 26406990
4-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623
(4S)-1-[2-(3-chlorophenyl)ethyl]-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
CID 42521409
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
CID 26315273
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
CID 164906185
N-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 25378968
1-(3-chlorophenyl)-N-(2-methoxypyrimidin-5-yl)methanesulfonamide
CID 122301719

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The IUPAC name of 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (CID 138374382) is 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is COc1ncc(C2NNC3CC4NC(=O)N(CCc5cccc(Cl)c5)CC4CC32)cn1.
What is the InChIKey of 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The InChIKey is LCDNJAZPZSMHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-31-21-24-10-15(11-25-21)20-17-8-14-12-29(6-5-13-3-2-4-16(23)7-13)22(30)26-18(14)9-19(17)27-28-20/h2-4,7,10-11,14,17-20,27-28H,5-6,8-9,12H2,1H3,(H,26,30).
What are the key properties of 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one has a molecular weight of 442.95 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is sourced from PubChem (CID 138374382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).