[(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

C24H26N2O3S — CID 10836004

IUPAC[(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H26N2O3S/c1-16(27)29-23-21-14-11-18(15-25(2)3)26(21)20-7-5-6-8-22(20)30-24(23)17-9-12-19(28-4)13-10-17/h5-14,23-24H,15H2,1-4H3/t23-,24-/m1/s1
InChIKeySNGKMEGHOVULOS-DNQXCXABSA-N
MW422.55 g/mol
LogP5.00
Rot. Bonds5

About [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

[(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 10836004) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID10836004
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H26N2O3S/c1-16(27)29-23-21-14-11-18(15-25(2)3)26(21)20-7-5-6-8-22(20)30-24(23)17-9-12-19(28-4)13-10-17/h5-14,23-24H,15H2,1-4H3/t23-,24-/m1/s1
InChIKeySNGKMEGHOVULOS-DNQXCXABSA-N
XLogP5.00
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 10836004) is [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc([C@H]2Sc3ccccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is SNGKMEGHOVULOS-DNQXCXABSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16(27)29-23-21-14-11-18(15-25(2)3)26(21)20-7-5-6-8-22(20)30-24(23)17-9-12-19(28-4)13-10-17/h5-14,23-24H,15H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 422.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-10-[(dimethylamino)methyl]-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 10836004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).