(2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine

C23H36N4O2S — CID 71262376

IUPAC(2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine
SMILESC[C@@H]1CC[C@@H]2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NCC3(N)CC3)[C@@H]2C1
InChIInChI=1S/C23H36N4O2S/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/h2-5,16,18-20,22,25-26H,6-15,24H2,1H3/t16-,18-,19+,20+,22-/m1/s1
InChIKeyIGICZBPUUVLLHL-BCLZFNBHSA-N
MW432.63 g/mol
LogP1.85
Rot. Bonds4

About (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine

(2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine (PubChem CID 71262376) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine.

Molecular Properties

Compound Name(2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine
PubChem CID71262376
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Name(2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine
SMILESC[C@@H]1CC[C@@H]2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NCC3(N)CC3)[C@@H]2C1
InChIInChI=1S/C23H36N4O2S/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/h2-5,16,18-20,22,25-26H,6-15,24H2,1H3/t16-,18-,19+,20+,22-/m1/s1
InChIKeyIGICZBPUUVLLHL-BCLZFNBHSA-N
XLogP1.85
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine?
The IUPAC name of (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine (CID 71262376) is (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine.
What is the SMILES notation for (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine?
The canonical SMILES for (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine is C[C@@H]1CC[C@@H]2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NCC3(N)CC3)[C@@H]2C1.
What is the InChIKey of (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine?
The InChIKey is IGICZBPUUVLLHL-BCLZFNBHSA-N. The full InChI is InChI=1S/C23H36N4O2S/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/h2-5,16,18-20,22,25-26H,6-15,24H2,1H3/t16-,18-,19+,20+,22-/m1/s1.
What are the key properties of (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine?
(2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine has a molecular weight of 432.63 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS,6R,8aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-amine is sourced from PubChem (CID 71262376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).