[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid

C20H32N4O6 — CID 172913216

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)C3(Cn4ccnc4)CC3)C[C@@H]2C[C@H]1O.O=CO.O=CO
InChIInChI=1S/C18H28N4O2.2CH2O2/c1-20(2)15-7-13-9-22(10-14(13)8-16(15)23)17(24)18(3-4-18)11-21-6-5-19-12-21;2*2-1-3/h5-6,12-16,23H,3-4,7-11H2,1-2H3;2*1H,(H,2,3)/t13-,14+,15-,16-;;/m1../s1
InChIKeyWTAMGXLLVZQUSO-QCDIAWODSA-N
MW424.50 g/mol
LogP0.22
Rot. Bonds4

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid (PubChem CID 172913216) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid
PubChem CID172913216
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)C3(Cn4ccnc4)CC3)C[C@@H]2C[C@H]1O.O=CO.O=CO
InChIInChI=1S/C18H28N4O2.2CH2O2/c1-20(2)15-7-13-9-22(10-14(13)8-16(15)23)17(24)18(3-4-18)11-21-6-5-19-12-21;2*2-1-3/h5-6,12-16,23H,3-4,7-11H2,1-2H3;2*1H,(H,2,3)/t13-,14+,15-,16-;;/m1../s1
InChIKeyWTAMGXLLVZQUSO-QCDIAWODSA-N
XLogP0.22
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride
CID 154911151
[1-(imidazol-1-ylmethyl)cyclopropyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 131938482
N-[(3S,4R)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 133124489
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-fluoro-2-methylphenyl)methanone;formic acid
CID 172911871
N-(3-hydroxy-3-methylbutan-2-yl)-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 131920217
[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone
CID 99981574
[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118768437
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(imidazol-1-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 118795104
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172666125
4-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-1-(3-methoxyphenyl)piperazin-2-one
CID 91836779
1-(imidazol-1-ylmethyl)-N-[(1-propan-2-ylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 131951634
N-[(3-hydroxycyclobutyl)-(5-methoxy-3-pyridinyl)methyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 91765223

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid (CID 172913216) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid is CN(C)[C@@H]1C[C@@H]2CN(C(=O)C3(Cn4ccnc4)CC3)C[C@@H]2C[C@H]1O.O=CO.O=CO.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid?
The InChIKey is WTAMGXLLVZQUSO-QCDIAWODSA-N. The full InChI is InChI=1S/C18H28N4O2.2CH2O2/c1-20(2)15-7-13-9-22(10-14(13)8-16(15)23)17(24)18(3-4-18)11-21-6-5-19-12-21;2*2-1-3/h5-6,12-16,23H,3-4,7-11H2,1-2H3;2*1H,(H,2,3)/t13-,14+,15-,16-;;/m1../s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid has a molecular weight of 424.50 g/mol, XLogP of 0.22, 4 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-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid is sourced from PubChem (CID 172913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).