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

C23H30N4O2S — CID 123220430

IUPACN-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine
SMILESCC1C=CC2=C(C1)C(NCC1(N)CC1)CC(N1CCS(=O)(=O)c3ccccc3C1)=N2
InChIInChI=1S/C23H30N4O2S/c1-16-6-7-19-18(12-16)20(25-15-23(24)8-9-23)13-22(26-19)27-10-11-30(28,29)21-5-3-2-4-17(21)14-27/h2-7,16,20,25H,8-15,24H2,1H3
InChIKeyOWUVETIMARCIJE-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.38
Rot. Bonds3

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

N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine (PubChem CID 123220430) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine.

Molecular Properties

Compound NameN-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine
PubChem CID123220430
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine
SMILESCC1C=CC2=C(C1)C(NCC1(N)CC1)CC(N1CCS(=O)(=O)c3ccccc3C1)=N2
InChIInChI=1S/C23H30N4O2S/c1-16-6-7-19-18(12-16)20(25-15-23(24)8-9-23)13-22(26-19)27-10-11-30(28,29)21-5-3-2-4-17(21)14-27/h2-7,16,20,25H,8-15,24H2,1H3
InChIKeyOWUVETIMARCIJE-UHFFFAOYSA-N
XLogP2.38
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine
CID 163830451
N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine
CID 163884750
N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
CID 171586331
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine
CID 71262334
(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide
CID 89410039
(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile
CID 118370274
(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide
CID 118370283
(2R,4S,4aS,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-amine
CID 118370286
N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine
CID 123573901
4-[[2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine
CID 123821784
(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine
CID 144525542
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine
CID 163518713

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine?
The IUPAC name of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine (CID 123220430) is N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine.
What is the SMILES notation for N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine?
The canonical SMILES for N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine is CC1C=CC2=C(C1)C(NCC1(N)CC1)CC(N1CCS(=O)(=O)c3ccccc3C1)=N2.
What is the InChIKey of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine?
The InChIKey is OWUVETIMARCIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16-6-7-19-18(12-16)20(25-15-23(24)8-9-23)13-22(26-19)27-10-11-30(28,29)21-5-3-2-4-17(21)14-27/h2-7,16,20,25H,8-15,24H2,1H3.
What are the key properties of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine?
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine has a molecular weight of 426.59 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine is sourced from PubChem (CID 123220430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).