(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C29H34N4O7 — CID 68829042

IUPAC(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)NC[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H34N4O7/c1-37-23-12-18-20(30-16-17-6-3-8-32(17)28(18)35)14-25(23)39-10-5-11-40-26-15-21-19(13-24(26)38-2)29(36)33-9-4-7-22(33)27(34)31-21/h12-15,17,22,30H,3-11,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
InChIKeyACJYETKWLAYMBS-JTSKRJEESA-N
MW550.61 g/mol
LogP3.14
Rot. Bonds8

About (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 68829042) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID68829042
Molecular FormulaC29H34N4O7
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)NC[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H34N4O7/c1-37-23-12-18-20(30-16-17-6-3-8-32(17)28(18)35)14-25(23)39-10-5-11-40-26-15-21-19(13-24(26)38-2)29(36)33-9-4-7-22(33)27(34)31-21/h12-15,17,22,30H,3-11,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
InChIKeyACJYETKWLAYMBS-JTSKRJEESA-N
XLogP3.14
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 68829042) is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)NC[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is ACJYETKWLAYMBS-JTSKRJEESA-N. The full InChI is InChI=1S/C29H34N4O7/c1-37-23-12-18-20(30-16-17-6-3-8-32(17)28(18)35)14-25(23)39-10-5-11-40-26-15-21-19(13-24(26)38-2)29(36)33-9-4-7-22(33)27(34)31-21/h12-15,17,22,30H,3-11,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 550.61 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 68829042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).