(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide

C20H28N4O — CID 97206840

IUPAC(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
SMILESC[C@H](C(=O)N(C)CCCc1cnn(C)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N4O/c1-16(24-12-10-18-8-4-5-9-19(18)15-24)20(25)22(2)11-6-7-17-13-21-23(3)14-17/h4-5,8-9,13-14,16H,6-7,10-12,15H2,1-3H3/t16-/m1/s1
InChIKeyXDEGGMKWBNRZTN-MRXNPFEDSA-N
MW340.47 g/mol
LogP2.26
Rot. Bonds6

About (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide

(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide (PubChem CID 97206840) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
PubChem CID97206840
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
SMILESC[C@H](C(=O)N(C)CCCc1cnn(C)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N4O/c1-16(24-12-10-18-8-4-5-9-19(18)15-24)20(25)22(2)11-6-7-17-13-21-23(3)14-17/h4-5,8-9,13-14,16H,6-7,10-12,15H2,1-3H3/t16-/m1/s1
InChIKeyXDEGGMKWBNRZTN-MRXNPFEDSA-N
XLogP2.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3,3,3-trifluoro-2-hydroxy-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 95399063
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 120580789
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 119583168
(2R)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 97271373
N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-phenyltriazole-4-carboxamide
CID 56886594
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylpropanamide
CID 135114299
2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]acetic acid
CID 56703387
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 72873094
(2R)-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 97194638
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide (CID 97206840) is (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide is C[C@H](C(=O)N(C)CCCc1cnn(C)c1)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide?
The InChIKey is XDEGGMKWBNRZTN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16(24-12-10-18-8-4-5-9-19(18)15-24)20(25)22(2)11-6-7-17-13-21-23(3)14-17/h4-5,8-9,13-14,16H,6-7,10-12,15H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide?
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide has a molecular weight of 340.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide is sourced from PubChem (CID 97206840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).