(6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C36H30N2O5 — CID 57344374

About (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57344374) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 57344374
• Molecular Formula: C36H30N2O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.22
• IUPAC Name: (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCOc1ccc(C=C3c4ccccc4C(=O)c4ccccc43)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C36H30N2O5/c1-41-33-20-31-32(37-22-24-7-6-16-38(24)36(31)40)21-34(33)43-18-17-42-25-14-12-23(13-15-25)19-30-26-8-2-4-10-28(26)35(39)29-11-5-3-9-27(29)30/h2-5,8-15,19-22,24H,6-7,16-18H2,1H3/t24-/m0/s1
• InChIKey: XXTJTEPBDMWVTH-DEOSSOPVSA-N
• XLogP: 6.61
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57344374) is (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCOc1ccc(C=C3c4ccccc4C(=O)c4ccccc43)cc1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is XXTJTEPBDMWVTH-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-41-33-20-31-32(37-22-24-7-6-16-38(24)36(31)40)21-34(33)43-18-17-42-25-14-12-23(13-15-25)19-30-26-8-2-4-10-28(26)35(39)29-11-5-3-9-27(29)30/h2-5,8-15,19-22,24H,6-7,16-18H2,1H3/t24-/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 570.65 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57344374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).