(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

C23H29BrN4O2 — CID 118729215

IUPAC(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
SMILESO=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21-,22+/m0/s1
InChIKeySKLHMRHVVDDIOX-YHDSQAASSA-N
MW473.42 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal (PubChem CID 118729215) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal.

Molecular Properties

Compound Name(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
PubChem CID118729215
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
SMILESO=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21-,22+/m0/s1
InChIKeySKLHMRHVVDDIOX-YHDSQAASSA-N
XLogP3.59
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal 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

(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
CID 154732791
(2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 90478332
(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 121225426
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
CID 154732795
(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide
CID 54065800
(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 57024576
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894982
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The IUPAC name of (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal (CID 118729215) is (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal.
What is the SMILES notation for (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The canonical SMILES for (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal is O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The InChIKey is SKLHMRHVVDDIOX-YHDSQAASSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21-,22+/m0/s1.
What are the key properties of (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal has a molecular weight of 473.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal is sourced from PubChem (CID 118729215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).