(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C35H39N5O4S — CID 71112292

IUPAC(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCN4CCN(CC4)CCOC5=CC=CC(=C5)C6=NC7=CC=CC=C7S6
InChIInChI=1S/C35H39N5O4S/c1-42-31-22-28-30(36-24-26-8-5-13-40(26)35(28)41)23-32(31)44-19-6-12-38-14-16-39(17-15-38)18-20-43-27-9-4-7-25(21-27)34-37-29-10-2-3-11-33(29)45-34/h2-4,7,9-11,21-24,26H,5-6,8,12-20H2,1H3/t26-/m0/s1
InChIKeyJGZZNCFLRCGKEH-SANMLTNESA-N
MW625.80 g/mol
LogP5.10
Rot. Bonds11

About (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 71112292) has the molecular formula C35H39N5O4S and a molecular weight of 625.80 g/mol. Its IUPAC name is (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID71112292
Molecular FormulaC35H39N5O4S
Molecular Weight625.80 g/mol
Exact Mass625.27
IUPAC Name(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCN4CCN(CC4)CCOC5=CC=CC(=C5)C6=NC7=CC=CC=C7S6
InChIInChI=1S/C35H39N5O4S/c1-42-31-22-28-30(36-24-26-8-5-13-40(26)35(28)41)23-32(31)44-19-6-12-38-14-16-39(17-15-38)18-20-43-27-9-4-7-25(21-27)34-37-29-10-2-3-11-33(29)45-34/h2-4,7,9-11,21-24,26H,5-6,8,12-20H2,1H3/t26-/m0/s1
InChIKeyJGZZNCFLRCGKEH-SANMLTNESA-N
XLogP5.10
TPSA108.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity997

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 71112292) is (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCN4CCN(CC4)CCOC5=CC=CC(=C5)C6=NC7=CC=CC=C7S6.
What is the InChIKey of (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is JGZZNCFLRCGKEH-SANMLTNESA-N. The full InChI is InChI=1S/C35H39N5O4S/c1-42-31-22-28-30(36-24-26-8-5-13-40(26)35(28)41)23-32(31)44-19-6-12-38-14-16-39(17-15-38)18-20-43-27-9-4-7-25(21-27)34-37-29-10-2-3-11-33(29)45-34/h2-4,7,9-11,21-24,26H,5-6,8,12-20H2,1H3/t26-/m0/s1.
What are the key properties of (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 625.80 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 71112292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).