(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C17H22N4O3 — CID 98895093

IUPAC(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)NCc3ccco3)[C@H]3OCC[C@H]32)cn1
InChIInChI=1S/C17H22N4O3/c1-20-9-12(7-19-20)10-21-11-14(16-15(21)4-6-24-16)17(22)18-8-13-3-2-5-23-13/h2-3,5,7,9,14-16H,4,6,8,10-11H2,1H3,(H,18,22)/t14-,15+,16+/m0/s1
InChIKeyXCAZSDOJWKTNRW-ARFHVFGLSA-N
MW330.39 g/mol
LogP0.92
Rot. Bonds5

About (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98895093) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98895093
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)NCc3ccco3)[C@H]3OCC[C@H]32)cn1
InChIInChI=1S/C17H22N4O3/c1-20-9-12(7-19-20)10-21-11-14(16-15(21)4-6-24-16)17(22)18-8-13-3-2-5-23-13/h2-3,5,7,9,14-16H,4,6,8,10-11H2,1H3,(H,18,22)/t14-,15+,16+/m0/s1
InChIKeyXCAZSDOJWKTNRW-ARFHVFGLSA-N
XLogP0.92
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Related Compounds

N-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 131638971
N-[[(4aR,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124821290
(3aR,6S,7aR)-N,4-bis(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380410
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124796632
(3R)-N-(furan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 97465205
(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895494
(2S,3aS,7aS)-N-(furan-2-ylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840341
(3aR,6S,6aR)-4-[(2-methylpyrimidin-5-yl)methyl]-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155826122
N-[(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 133140326
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829213
(3aR,6R,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97362955
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155841804

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98895093) is (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is Cn1cc(CN2C[C@H](C(=O)NCc3ccco3)[C@H]3OCC[C@H]32)cn1.
What is the InChIKey of (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is XCAZSDOJWKTNRW-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20-9-12(7-19-20)10-21-11-14(16-15(21)4-6-24-16)17(22)18-8-13-3-2-5-23-13/h2-3,5,7,9,14-16H,4,6,8,10-11H2,1H3,(H,18,22)/t14-,15+,16+/m0/s1.
What are the key properties of (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98895093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).