[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid

C24H40N4O6 — CID 172910987

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid
SMILESCC(=O)O.CC(=O)O.CO[C@@H]1C[C@H]2CN(C(=O)c3cncc(CCCN)c3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C20H32N4O2.2C2H4O2/c1-23(2)18-8-16-12-24(13-17(16)9-19(18)26-3)20(25)15-7-14(5-4-6-21)10-22-11-15;2*1-2(3)4/h7,10-11,16-19H,4-6,8-9,12-13,21H2,1-3H3;2*1H3,(H,3,4)/t16-,17+,18-,19-;;/m1../s1
InChIKeyWEOOZEUHUGLDOO-HIHHIWRVSA-N
MW480.61 g/mol
LogP1.58
Rot. Bonds6

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid (PubChem CID 172910987) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid
PubChem CID172910987
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid
SMILESCC(=O)O.CC(=O)O.CO[C@@H]1C[C@H]2CN(C(=O)c3cncc(CCCN)c3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C20H32N4O2.2C2H4O2/c1-23(2)18-8-16-12-24(13-17(16)9-19(18)26-3)20(25)15-7-14(5-4-6-21)10-22-11-15;2*1-2(3)4/h7,10-11,16-19H,4-6,8-9,12-13,21H2,1-3H3;2*1H3,(H,3,4)/t16-,17+,18-,19-;;/m1../s1
InChIKeyWEOOZEUHUGLDOO-HIHHIWRVSA-N
XLogP1.58
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride
CID 172912642
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid
CID 172896534
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 172655794
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid
CID 172911322
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3,3-diphenylpropan-1-one;formic acid
CID 172911477
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid
CID 172910554
4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one
CID 172656090
[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 172663089
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 172667300
[5-(3-aminopropyl)-3-pyridinyl]-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)methanone
CID 176501193
2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;formic acid
CID 172910225
[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172667929

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid (CID 172910987) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid is CC(=O)O.CC(=O)O.CO[C@@H]1C[C@H]2CN(C(=O)c3cncc(CCCN)c3)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid?
The InChIKey is WEOOZEUHUGLDOO-HIHHIWRVSA-N. The full InChI is InChI=1S/C20H32N4O2.2C2H4O2/c1-23(2)18-8-16-12-24(13-17(16)9-19(18)26-3)20(25)15-7-14(5-4-6-21)10-22-11-15;2*1-2(3)4/h7,10-11,16-19H,4-6,8-9,12-13,21H2,1-3H3;2*1H3,(H,3,4)/t16-,17+,18-,19-;;/m1../s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid has a molecular weight of 480.61 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid is sourced from PubChem (CID 172910987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).