3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)

C30H32ClN3O9S — CID 131879772

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)
SMILESO=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H24ClN3OS.2C4H4O4/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24;2*5-3(6)1-2-4(7)8/h1-2,5-8,14,17H,3-4,9-13,15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyJLQMOWXDDWBYGK-SPIKMXEPSA-N
MW646.12 g/mol
LogP4.06
Rot. Bonds7

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid) (PubChem CID 131879772) has the molecular formula C30H32ClN3O9S and a molecular weight of 646.12 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid).

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)
PubChem CID131879772
Molecular FormulaC30H32ClN3O9S
Molecular Weight646.12 g/mol
Exact Mass645.15
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)
SMILESO=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H24ClN3OS.2C4H4O4/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24;2*5-3(6)1-2-4(7)8/h1-2,5-8,14,17H,3-4,9-13,15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyJLQMOWXDDWBYGK-SPIKMXEPSA-N
XLogP4.06
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.12
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid) with MolForge

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Related Compounds

7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chlorophenothiazin-10-yl)heptan-1-one
CID 7000397
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
CID 3625600
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide
CID 1389537
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid) (CID 131879772) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid).
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid) is O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)?
The InChIKey is JLQMOWXDDWBYGK-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H24ClN3OS.2C4H4O4/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24;2*5-3(6)1-2-4(7)8/h1-2,5-8,14,17H,3-4,9-13,15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid) has a molecular weight of 646.12 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 131879772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).