(6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C29H30N4O4 — CID 25008105

IUPAC(6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCn1c(-c3ccco3)nc3ccccc31)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H30N4O4/c1-35-26-17-21-23(30-19-20-9-7-14-32(20)29(21)34)18-27(26)37-15-6-2-5-13-33-24-11-4-3-10-22(24)31-28(33)25-12-8-16-36-25/h3-4,8,10-12,16-20H,2,5-7,9,13-15H2,1H3/t20-/m0/s1
InChIKeyCXTGGRMXBGAYHF-FQEVSTJZSA-N
MW498.58 g/mol
LogP5.87
Rot. Bonds9

About (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 25008105) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID25008105
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCn1c(-c3ccco3)nc3ccccc31)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H30N4O4/c1-35-26-17-21-23(30-19-20-9-7-14-32(20)29(21)34)18-27(26)37-15-6-2-5-13-33-24-11-4-3-10-22(24)31-28(33)25-12-8-16-36-25/h3-4,8,10-12,16-20H,2,5-7,9,13-15H2,1H3/t20-/m0/s1
InChIKeyCXTGGRMXBGAYHF-FQEVSTJZSA-N
XLogP5.87
TPSA82.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 25008105) is (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCn1c(-c3ccco3)nc3ccccc31)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is CXTGGRMXBGAYHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-35-26-17-21-23(30-19-20-9-7-14-32(20)29(21)34)18-27(26)37-15-6-2-5-13-33-24-11-4-3-10-22(24)31-28(33)25-12-8-16-36-25/h3-4,8,10-12,16-20H,2,5-7,9,13-15H2,1H3/t20-/m0/s1.
What are the key properties of (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 498.58 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[2-(furan-2-yl)benzimidazol-1-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 25008105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).