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

C31H32N4O4 — CID 11260987

IUPAC(6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C31H32N4O4/c1-37-28-18-24-27(32-20-22-8-7-15-35(22)31(24)36)19-29(28)39-17-6-2-5-16-38-23-13-11-21(12-14-23)30-33-25-9-3-4-10-26(25)34-30/h3-4,9-14,18-20,22H,2,5-8,15-17H2,1H3,(H,33,34)/t22-/m0/s1
InChIKeyJQGUOVIYQHNSBC-QFIPXVFZSA-N
MW524.62 g/mol
LogP6.19
Rot. Bonds10

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

(6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11260987) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID11260987
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name(6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C31H32N4O4/c1-37-28-18-24-27(32-20-22-8-7-15-35(22)31(24)36)19-29(28)39-17-6-2-5-16-38-23-13-11-21(12-14-23)30-33-25-9-3-4-10-26(25)34-30/h3-4,9-14,18-20,22H,2,5-8,15-17H2,1H3,(H,33,34)/t22-/m0/s1
InChIKeyJQGUOVIYQHNSBC-QFIPXVFZSA-N
XLogP6.19
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11260987) is (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]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-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is JQGUOVIYQHNSBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-37-28-18-24-27(32-20-22-8-7-15-35(22)31(24)36)19-29(28)39-17-6-2-5-16-38-23-13-11-21(12-14-23)30-33-25-9-3-4-10-26(25)34-30/h3-4,9-14,18-20,22H,2,5-8,15-17H2,1H3,(H,33,34)/t22-/m0/s1.
What are the key properties of (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 524.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11260987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).