cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H28N2O3 — CID 122065417

IUPACcis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCC(C)(C)N2CCc3ccccc3C2)[C@@H]1C(=O)O
InChIInChI=1S/C20H28N2O3/c1-19(2,22-10-9-13-7-5-6-8-14(13)11-22)12-21-17(23)15-16(18(24)25)20(15,3)4/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,24,25)/t15-,16+/m0/s1
InChIKeyHOKWKPAFGQTSDR-JKSUJKDBSA-N
MW344.46 g/mol
LogP2.30
Rot. Bonds5

About cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065417) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065417
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namecis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCC(C)(C)N2CCc3ccccc3C2)[C@@H]1C(=O)O
InChIInChI=1S/C20H28N2O3/c1-19(2,22-10-9-13-7-5-6-8-14(13)11-22)12-21-17(23)15-16(18(24)25)20(15,3)4/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,24,25)/t15-,16+/m0/s1
InChIKeyHOKWKPAFGQTSDR-JKSUJKDBSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618569
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 32767562
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]propanamide
CID 32769112
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97436612
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide
CID 119849996
2-(cyclopropylmethylamino)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 119850036
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide;dihydrochloride
CID 119849995
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 49323600

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065417) is cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)NCC(C)(C)N2CCc3ccccc3C2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HOKWKPAFGQTSDR-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,22-10-9-13-7-5-6-8-14(13)11-22)12-21-17(23)15-16(18(24)25)20(15,3)4/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,24,25)/t15-,16+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).