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

C24H32N4O2S — CID 144525542

IUPAC(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine
SMILESCC1=CC=C2N=C(N3CCS(=O)(=O)c4ccccc4C3)CC(NCC3(N)CC3)[C@]2(C)C1
InChIInChI=1S/C24H32N4O2S/c1-17-7-8-20-23(2,14-17)21(26-16-24(25)9-10-24)13-22(27-20)28-11-12-31(29,30)19-6-4-3-5-18(19)15-28/h3-8,21,26H,9-16,25H2,1-2H3/t21?,23-/m1/s1
InChIKeyRMXIHVWKYDSFTJ-JFGZAKSSSA-N
MW440.61 g/mol
LogP2.77
Rot. Bonds3

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

(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine (PubChem CID 144525542) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine.

Molecular Properties

Compound Name(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine
PubChem CID144525542
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine
SMILESCC1=CC=C2N=C(N3CCS(=O)(=O)c4ccccc4C3)CC(NCC3(N)CC3)[C@]2(C)C1
InChIInChI=1S/C24H32N4O2S/c1-17-7-8-20-23(2,14-17)21(26-16-24(25)9-10-24)13-22(27-20)28-11-12-31(29,30)19-6-4-3-5-18(19)15-28/h3-8,21,26H,9-16,25H2,1-2H3/t21?,23-/m1/s1
InChIKeyRMXIHVWKYDSFTJ-JFGZAKSSSA-N
XLogP2.77
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-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
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine
CID 123220430
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
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
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine
CID 163731859
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine
CID 163912400

Frequently Asked Questions

What is the IUPAC name of (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine?
The IUPAC name of (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine (CID 144525542) is (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine.
What is the SMILES notation for (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine?
The canonical SMILES for (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine is CC1=CC=C2N=C(N3CCS(=O)(=O)c4ccccc4C3)CC(NCC3(N)CC3)[C@]2(C)C1.
What is the InChIKey of (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine?
The InChIKey is RMXIHVWKYDSFTJ-JFGZAKSSSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-17-7-8-20-23(2,14-17)21(26-16-24(25)9-10-24)13-22(27-20)28-11-12-31(29,30)19-6-4-3-5-18(19)15-28/h3-8,21,26H,9-16,25H2,1-2H3/t21?,23-/m1/s1.
What are the key properties of (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine?
(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine has a molecular weight of 440.61 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine is sourced from PubChem (CID 144525542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).