2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine

C26H30N4O3S — CID 71262237

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3CCN(C4COC4)C3)c2c1
InChIInChI=1S/C26H30N4O3S/c1-18-6-7-23-22(12-18)24(27-20-8-9-29(15-20)21-16-33-17-21)13-26(28-23)30-10-11-34(31,32)25-5-3-2-4-19(25)14-30/h2-7,12-13,20-21H,8-11,14-17H2,1H3,(H,27,28)
InChIKeyDNNHKXDRQCCTOE-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.22
Rot. Bonds4

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine (PubChem CID 71262237) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine
PubChem CID71262237
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3CCN(C4COC4)C3)c2c1
InChIInChI=1S/C26H30N4O3S/c1-18-6-7-23-22(12-18)24(27-20-8-9-29(15-20)21-16-33-17-21)13-26(28-23)30-10-11-34(31,32)25-5-3-2-4-19(25)14-30/h2-7,12-13,20-21H,8-11,14-17H2,1H3,(H,27,28)
InChIKeyDNNHKXDRQCCTOE-UHFFFAOYSA-N
XLogP3.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine (CID 71262237) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3CCN(C4COC4)C3)c2c1.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine?
The InChIKey is DNNHKXDRQCCTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-18-6-7-23-22(12-18)24(27-20-8-9-29(15-20)21-16-33-17-21)13-26(28-23)30-10-11-34(31,32)25-5-3-2-4-19(25)14-30/h2-7,12-13,20-21H,8-11,14-17H2,1H3,(H,27,28).
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine has a molecular weight of 478.62 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine is sourced from PubChem (CID 71262237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).