8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride

C16H19Cl2N3 — CID 120661005

IUPAC8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
SMILESCl.Clc1ccc(CN2C[C@H]3CNC[C@H]3C2)c2ncccc12
InChIInChI=1S/C16H18ClN3.ClH/c17-15-4-3-11(16-14(15)2-1-5-19-16)8-20-9-12-6-18-7-13(12)10-20;/h1-5,12-13,18H,6-10H2;1H/t12-,13+;
InChIKeyUARZJENKSCSMSM-OEEJBDNKSA-N
MW324.25 g/mol
LogP2.96
Rot. Bonds2

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

8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride (PubChem CID 120661005) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.25 g/mol. Its IUPAC name is 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride.

Molecular Properties

Compound Name8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
PubChem CID120661005
Molecular FormulaC16H19Cl2N3
Molecular Weight324.25 g/mol
Exact Mass323.10
IUPAC Name8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
SMILESCl.Clc1ccc(CN2C[C@H]3CNC[C@H]3C2)c2ncccc12
InChIInChI=1S/C16H18ClN3.ClH/c17-15-4-3-11(16-14(15)2-1-5-19-16)8-20-9-12-6-18-7-13(12)10-20;/h1-5,12-13,18H,6-10H2;1H/t12-,13+;
InChIKeyUARZJENKSCSMSM-OEEJBDNKSA-N
XLogP2.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-chloro-8-[(4-cyclopentylpiperazin-1-yl)methyl]quinoline
CID 55852938
1-[(5-chloroquinolin-8-yl)methyl]-4-methylpiperidin-3-amine
CID 115959704
5-chloro-8-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline
CID 87016276
4-[[(5-chloroquinolin-8-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962551
1-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-3-yl]ethanamine
CID 115741490
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106994934
2-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55827715
4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 55846401
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928

Frequently Asked Questions

What is the IUPAC name of 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride?
The IUPAC name of 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride (CID 120661005) is 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride.
What is the SMILES notation for 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride?
The canonical SMILES for 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride is Cl.Clc1ccc(CN2C[C@H]3CNC[C@H]3C2)c2ncccc12.
What is the InChIKey of 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride?
The InChIKey is UARZJENKSCSMSM-OEEJBDNKSA-N. The full InChI is InChI=1S/C16H18ClN3.ClH/c17-15-4-3-11(16-14(15)2-1-5-19-16)8-20-9-12-6-18-7-13(12)10-20;/h1-5,12-13,18H,6-10H2;1H/t12-,13+;.
What are the key properties of 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride?
8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride has a molecular weight of 324.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride is sourced from PubChem (CID 120661005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).