[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone

C20H27N5O4S — CID 131661663

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
SMILESCOCCN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H27N5O4S/c1-22(2)15-8-9-23(12-15)20(26)19-17-13-24(10-11-29-3)30(27,28)18-7-5-4-6-16(18)25(17)14-21-19/h4-7,14-15H,8-13H2,1-3H3
InChIKeyALDXDRBOLJFORQ-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.80
Rot. Bonds5

About [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone (PubChem CID 131661663) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
PubChem CID131661663
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
SMILESCOCCN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H27N5O4S/c1-22(2)15-8-9-23(12-15)20(26)19-17-13-24(10-11-29-3)30(27,28)18-7-5-4-6-16(18)25(17)14-21-19/h4-7,14-15H,8-13H2,1-3H3
InChIKeyALDXDRBOLJFORQ-UHFFFAOYSA-N
XLogP0.80
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone (CID 131661663) is [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone is COCCN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
The InChIKey is ALDXDRBOLJFORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-22(2)15-8-9-23(12-15)20(26)19-17-13-24(10-11-29-3)30(27,28)18-7-5-4-6-16(18)25(17)14-21-19/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone has a molecular weight of 433.53 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone is sourced from PubChem (CID 131661663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).