N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine

C24H30N4O2S — CID 118370281

IUPACN'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine
SMILESNCCCNC1=C[C@@H](N2CCS(=O)(=O)c3ccccc3C2)Nc2ccc(C3CC3)cc21
InChIInChI=1S/C24H30N4O2S/c25-10-3-11-26-22-15-24(27-21-9-8-18(14-20(21)22)17-6-7-17)28-12-13-31(29,30)23-5-2-1-4-19(23)16-28/h1-2,4-5,8-9,14-15,17,24,26-27H,3,6-7,10-13,16,25H2/t24-/m1/s1
InChIKeyYCEFWBFNQQDNBI-XMMPIXPASA-N
MW438.60 g/mol
LogP2.88
Rot. Bonds6

About N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine

N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine (PubChem CID 118370281) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine
PubChem CID118370281
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine
SMILESNCCCNC1=C[C@@H](N2CCS(=O)(=O)c3ccccc3C2)Nc2ccc(C3CC3)cc21
InChIInChI=1S/C24H30N4O2S/c25-10-3-11-26-22-15-24(27-21-9-8-18(14-20(21)22)17-6-7-17)28-12-13-31(29,30)23-5-2-1-4-19(23)16-28/h1-2,4-5,8-9,14-15,17,24,26-27H,3,6-7,10-13,16,25H2/t24-/m1/s1
InChIKeyYCEFWBFNQQDNBI-XMMPIXPASA-N
XLogP2.88
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.88
H-Bond Donors ≤ 53
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 N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine (CID 118370281) is N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine is NCCCNC1=C[C@@H](N2CCS(=O)(=O)c3ccccc3C2)Nc2ccc(C3CC3)cc21.
What is the InChIKey of N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine?
The InChIKey is YCEFWBFNQQDNBI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N4O2S/c25-10-3-11-26-22-15-24(27-21-9-8-18(14-20(21)22)17-6-7-17)28-12-13-31(29,30)23-5-2-1-4-19(23)16-28/h1-2,4-5,8-9,14-15,17,24,26-27H,3,6-7,10-13,16,25H2/t24-/m1/s1.
What are the key properties of N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine?
N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine has a molecular weight of 438.60 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 118370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).