(2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine

C23H34N4O2S — CID 118370286

IUPAC(2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine
SMILESCC1=CC[C@@H]2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NCC3(N)CC3)[C@@H]2C1
InChIInChI=1S/C23H34N4O2S/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/h2-6,18-20,22,25-26H,7-15,24H2,1H3/t18-,19+,20+,22-/m1/s1
InChIKeyCRTIMQWQXJCFBG-FCIYXJNOSA-N
MW430.62 g/mol
LogP1.77
Rot. Bonds4

About (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine

(2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine (PubChem CID 118370286) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine.

Molecular Properties

Compound Name(2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine
PubChem CID118370286
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name(2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine
SMILESCC1=CC[C@@H]2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NCC3(N)CC3)[C@@H]2C1
InChIInChI=1S/C23H34N4O2S/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/h2-6,18-20,22,25-26H,7-15,24H2,1H3/t18-,19+,20+,22-/m1/s1
InChIKeyCRTIMQWQXJCFBG-FCIYXJNOSA-N
XLogP1.77
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4S,4aS,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,5,8,8a-octahydroquinolin-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

Related Compounds

N-[(6-fluoropiperidin-3-yl)methyl]-4-methyl-6-(4-methylsulfonylphenyl)piperazin-2-amine
CID 156169704
1-(Cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
CID 24732271
1-[2-(Dimethylamino)ethyl]-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
CID 24732280
N-(cyclohexylmethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 24732697
N-cycloheptyl-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 24732698
N-(cyclopropylmethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 24732703
N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 57428685
N-(2-methylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 69629803
(2R,4S,4aS,6R,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,5,6,7,8,8a-decahydroquinolin-4-amine
CID 71262376
N-[(4S,4aR,8aS)-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-yl]azetidine-2-carboxamide
CID 118370280
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-methyl-6-(4-methylsulfonylphenyl)-3-propan-2-yl-N-(thiolan-2-ylmethyl)piperazin-2-amine
CID 156169768

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine?
The IUPAC name of (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine (CID 118370286) is (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine.
What is the SMILES notation for (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine?
The canonical SMILES for (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine is CC1=CC[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,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,5,8,8a-octahydroquinolin-4-amine?
The InChIKey is CRTIMQWQXJCFBG-FCIYXJNOSA-N. The full InChI is InChI=1S/C23H34N4O2S/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/h2-6,18-20,22,25-26H,7-15,24H2,1H3/t18-,19+,20+,22-/m1/s1.
What are the key properties of (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine?
(2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine has a molecular weight of 430.62 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS,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,5,8,8a-octahydroquinolin-4-amine is sourced from PubChem (CID 118370286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).