[(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

C19H27N5O4 — CID 172911322

IUPAC[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc4cn[nH]c4n3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C18H25N5O2.CH2O2/c1-22(2)15-6-12-9-23(10-13(12)7-16(15)25-3)18(24)14-5-4-11-8-19-21-17(11)20-14;2-1-3/h4-5,8,12-13,15-16H,6-7,9-10H2,1-3H3,(H,19,20,21);1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1
InChIKeyXJNBUMFOZLAWNS-FPQFZXIPSA-N
MW389.46 g/mol
LogP1.09
Rot. Bonds3

About [(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

[(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 (PubChem CID 172911322) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 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]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid.

Molecular Properties

Compound Name[(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
PubChem CID172911322
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc4cn[nH]c4n3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C18H25N5O2.CH2O2/c1-22(2)15-6-12-9-23(10-13(12)7-16(15)25-3)18(24)14-5-4-11-8-19-21-17(11)20-14;2-1-3/h4-5,8,12-13,15-16H,6-7,9-10H2,1-3H3,(H,19,20,21);1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1
InChIKeyXJNBUMFOZLAWNS-FPQFZXIPSA-N
XLogP1.09
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-chloro-2-pyridinyl)methanone;formic acid
CID 172912215
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
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
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid
CID 172910392
[(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
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
CID 172912030
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
N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid
CID 172910139
4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid
CID 172910778
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid
CID 172910936
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

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]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid?
The IUPAC name of [(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) is [(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.
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]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid?
The canonical SMILES for [(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 is CO[C@@H]1C[C@H]2CN(C(=O)c3ccc4cn[nH]c4n3)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of [(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?
The InChIKey is XJNBUMFOZLAWNS-FPQFZXIPSA-N. The full InChI is InChI=1S/C18H25N5O2.CH2O2/c1-22(2)15-6-12-9-23(10-13(12)7-16(15)25-3)18(24)14-5-4-11-8-19-21-17(11)20-14;2-1-3/h4-5,8,12-13,15-16H,6-7,9-10H2,1-3H3,(H,19,20,21);1H,(H,2,3)/t12-,13+,15-,16-;/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]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid?
[(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 has a molecular weight of 389.46 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid is sourced from PubChem (CID 172911322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).