3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride

C19H29Cl2N3O — CID 154897485

IUPAC3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@H]1CN(CCC(=O)N2CCCc3ccccc32)C[C@@H]1C1CC1
InChIInChI=1S/C19H27N3O.2ClH/c20-17-13-21(12-16(17)14-7-8-14)11-9-19(23)22-10-3-5-15-4-1-2-6-18(15)22;;/h1-2,4,6,14,16-17H,3,5,7-13,20H2;2*1H/t16-,17+;;/m1../s1
InChIKeyGFSJOIWWMGMVDY-LWPKXAGOSA-N
MW386.37 g/mol
LogP2.87
Rot. Bonds4

About 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride

3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride (PubChem CID 154897485) has the molecular formula C19H29Cl2N3O and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride
PubChem CID154897485
Molecular FormulaC19H29Cl2N3O
Molecular Weight386.37 g/mol
Exact Mass385.17
IUPAC Name3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@H]1CN(CCC(=O)N2CCCc3ccccc32)C[C@@H]1C1CC1
InChIInChI=1S/C19H27N3O.2ClH/c20-17-13-21(12-16(17)14-7-8-14)11-9-19(23)22-10-3-5-15-4-1-2-6-18(15)22;;/h1-2,4,6,14,16-17H,3,5,7-13,20H2;2*1H/t16-,17+;;/m1../s1
InChIKeyGFSJOIWWMGMVDY-LWPKXAGOSA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]pyrrolidine-3-carboxylic acid
CID 119904122
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
4-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butan-1-one;hydrochloride
CID 119294298
5-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one
CID 82683241
4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]pyrazolidine-3,5-dione
CID 110703723
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 72919963
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 56690048
3-amino-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119747301
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride (CID 154897485) is 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride is Cl.Cl.N[C@H]1CN(CCC(=O)N2CCCc3ccccc32)C[C@@H]1C1CC1.
What is the InChIKey of 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is GFSJOIWWMGMVDY-LWPKXAGOSA-N. The full InChI is InChI=1S/C19H27N3O.2ClH/c20-17-13-21(12-16(17)14-7-8-14)11-9-19(23)22-10-3-5-15-4-1-2-6-18(15)22;;/h1-2,4,6,14,16-17H,3,5,7-13,20H2;2*1H/t16-,17+;;/m1../s1.
What are the key properties of 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride?
3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 386.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 154897485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).