[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride

C16H18Cl3N3O — CID 120658469

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(Cl)cc2cccnc12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H16ClN3O.2ClH/c17-13-4-10-2-1-3-19-15(10)14(5-13)16(21)20-8-11-6-18-7-12(11)9-20;;/h1-5,11-12,18H,6-9H2;2*1H/t11-,12+;;
InChIKeyNGKDDPCKZKGUDS-FYPKGCJUSA-N
MW374.70 g/mol
LogP3.02
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride (PubChem CID 120658469) has the molecular formula C16H18Cl3N3O and a molecular weight of 374.70 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride
PubChem CID120658469
Molecular FormulaC16H18Cl3N3O
Molecular Weight374.70 g/mol
Exact Mass373.05
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(Cl)cc2cccnc12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H16ClN3O.2ClH/c17-13-4-10-2-1-3-19-15(10)14(5-13)16(21)20-8-11-6-18-7-12(11)9-20;;/h1-5,11-12,18H,6-9H2;2*1H/t11-,12+;;
InChIKeyNGKDDPCKZKGUDS-FYPKGCJUSA-N
XLogP3.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(3R)-1-(6-chloroquinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610671
(6-chloroquinolin-8-yl)-(4-imidazol-1-ylpiperidin-1-yl)methanone
CID 51107660
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
CID 120659391
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 120655698
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride
CID 120655431
(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 166294355
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 66211015
(6-chloroquinolin-8-yl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877406
(6-chloroquinolin-8-yl)-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 97094000
2-[4-(6-chloroquinoline-8-carbonyl)piperazin-1-yl]-N,N-diethylacetamide
CID 55871061
(6-fluoroquinolin-8-yl)-(3-methylazetidin-1-yl)methanone
CID 166218123
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride (CID 120658469) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1cc(Cl)cc2cccnc12)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride?
The InChIKey is NGKDDPCKZKGUDS-FYPKGCJUSA-N. The full InChI is InChI=1S/C16H16ClN3O.2ClH/c17-13-4-10-2-1-3-19-15(10)14(5-13)16(21)20-8-11-6-18-7-12(11)9-20;;/h1-5,11-12,18H,6-9H2;2*1H/t11-,12+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride has a molecular weight of 374.70 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride is sourced from PubChem (CID 120658469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).