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

C26H32ClN3OS — CID 7000397

IUPAC7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chlorophenothiazin-10-yl)heptan-1-one
SMILESO=C(CCCCCCN1CCN2CCC[C@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C26H32ClN3OS/c27-20-12-13-25-23(18-20)30(22-9-4-5-10-24(22)32-25)26(31)11-3-1-2-6-14-28-16-17-29-15-7-8-21(29)19-28/h4-5,9-10,12-13,18,21H,1-3,6-8,11,14-17,19H2/t21-/m0/s1
InChIKeyQDZLSZKODUOQHK-NRFANRHFSA-N
MW470.08 g/mol
LogP6.20
Rot. Bonds7

About 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

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 (PubChem CID 7000397) has the molecular formula C26H32ClN3OS and a molecular weight of 470.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chlorophenothiazin-10-yl)heptan-1-one
PubChem CID7000397
Molecular FormulaC26H32ClN3OS
Molecular Weight470.08 g/mol
Exact Mass469.20
IUPAC Name7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chlorophenothiazin-10-yl)heptan-1-one
SMILESO=C(CCCCCCN1CCN2CCC[C@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C26H32ClN3OS/c27-20-12-13-25-23(18-20)30(22-9-4-5-10-24(22)32-25)26(31)11-3-1-2-6-14-28-16-17-29-15-7-8-21(29)19-28/h4-5,9-10,12-13,18,21H,1-3,6-8,11,14-17,19H2/t21-/m0/s1
InChIKeyQDZLSZKODUOQHK-NRFANRHFSA-N
XLogP6.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.08
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4756386
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-2-one
CID 79943262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCCCCN1CCN2CCC[C@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is QDZLSZKODUOQHK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32ClN3OS/c27-20-12-13-25-23(18-20)30(22-9-4-5-10-24(22)32-25)26(31)11-3-1-2-6-14-28-16-17-29-15-7-8-21(29)19-28/h4-5,9-10,12-13,18,21H,1-3,6-8,11,14-17,19H2/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.08 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7000397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).