(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C22H25ClN4O2 — CID 70282061

IUPAC(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCOC[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N(C)C2)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H25ClN4O2/c1-13-8-16-9-14(4-5-15(16)11-27(13)2)22(28)26-20(12-29-3)21-24-18-7-6-17(23)10-19(18)25-21/h4-7,9-10,13,20H,8,11-12H2,1-3H3,(H,24,25)(H,26,28)/t13-,20-/m0/s1
InChIKeyVRVRVTXQNOBFKL-RBZFPXEDSA-N
MW412.92 g/mol
LogP3.71
Rot. Bonds5

About (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 70282061) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID70282061
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCOC[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N(C)C2)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H25ClN4O2/c1-13-8-16-9-14(4-5-15(16)11-27(13)2)22(28)26-20(12-29-3)21-24-18-7-6-17(23)10-19(18)25-21/h4-7,9-10,13,20H,8,11-12H2,1-3H3,(H,24,25)(H,26,28)/t13-,20-/m0/s1
InChIKeyVRVRVTXQNOBFKL-RBZFPXEDSA-N
XLogP3.71
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide 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-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 70280194
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(2-oxoazepan-1-yl)benzamide
CID 11363513
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 72787215
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-6,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxamide
CID 70286680
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 70285125
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 11375402
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 59711665
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide
CID 67049432
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide
CID 72758702
tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate
CID 69311188
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(fluoromethoxy)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 69312655

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 70282061) is (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is COC[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N(C)C2)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is VRVRVTXQNOBFKL-RBZFPXEDSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-13-8-16-9-14(4-5-15(16)11-27(13)2)22(28)26-20(12-29-3)21-24-18-7-6-17(23)10-19(18)25-21/h4-7,9-10,13,20H,8,11-12H2,1-3H3,(H,24,25)(H,26,28)/t13-,20-/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 70282061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).