N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride

C18H25ClN4O3 — CID 172913135

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1ccc(Cn2cccn2)o1.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-24-17-8-13-10-19-9-12(13)7-15(17)21-18(23)16-4-3-14(25-16)11-22-6-2-5-20-22;/h2-6,12-13,15,17,19H,7-11H2,1H3,(H,21,23);1H/t12-,13+,15-,17-;/m0./s1
InChIKeyIHHOCBCWMAIOEE-YYMCOREQSA-N
MW380.88 g/mol
LogP1.69
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride

N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride (PubChem CID 172913135) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride
PubChem CID172913135
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1ccc(Cn2cccn2)o1.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-24-17-8-13-10-19-9-12(13)7-15(17)21-18(23)16-4-3-14(25-16)11-22-6-2-5-20-22;/h2-6,12-13,15,17,19H,7-11H2,1H3,(H,21,23);1H/t12-,13+,15-,17-;/m0./s1
InChIKeyIHHOCBCWMAIOEE-YYMCOREQSA-N
XLogP1.69
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride with MolForge

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Related Compounds

methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124791672
N-ethoxy-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 60756494
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 91790068
N-butyl-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463195
N-(2-hydroxypentyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 115700989
N-[(2-ethylpyrazol-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19294529
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165420619
2-[methyl-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]acetic acid
CID 43356187
2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]propanoic acid
CID 43355239
N-(2,3-dihydroxy-2-methylpropyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 66170524
N-(1,3-dihydroxypropan-2-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 65314941

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride (CID 172913135) is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1ccc(Cn2cccn2)o1.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride?
The InChIKey is IHHOCBCWMAIOEE-YYMCOREQSA-N. The full InChI is InChI=1S/C18H24N4O3.ClH/c1-24-17-8-13-10-19-9-12(13)7-15(17)21-18(23)16-4-3-14(25-16)11-22-6-2-5-20-22;/h2-6,12-13,15,17,19H,7-11H2,1H3,(H,21,23);1H/t12-,13+,15-,17-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 172913135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).