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

C17H22N4O3 — CID 97378354

IUPAC(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCn1ccnc1CNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccoc2)O1
InChIInChI=1S/C17H22N4O3/c1-20-6-4-18-16(20)9-19-17(22)15-8-13-14(24-15)2-5-21(13)10-12-3-7-23-11-12/h3-4,6-7,11,13-15H,2,5,8-10H2,1H3,(H,19,22)/t13-,14-,15+/m1/s1
InChIKeyGSGIJEIZSARBJI-KFWWJZLASA-N
MW330.39 g/mol
LogP1.06
Rot. Bonds5

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

(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 97378354) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID97378354
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCn1ccnc1CNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccoc2)O1
InChIInChI=1S/C17H22N4O3/c1-20-6-4-18-16(20)9-19-17(22)15-8-13-14(24-15)2-5-21(13)10-12-3-7-23-11-12/h3-4,6-7,11,13-15H,2,5,8-10H2,1H3,(H,19,22)/t13-,14-,15+/m1/s1
InChIKeyGSGIJEIZSARBJI-KFWWJZLASA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171685842
(2S,3aR,6aR)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829090
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461407
(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124820150
(3aR,5R,7aR)-1-(furan-3-ylmethyl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97364954
(2S,3aR,6aR)-N-(pyrimidin-2-ylmethyl)-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124781535
(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124781146
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97408270
(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461090
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461465
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831579

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 97378354) is (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is Cn1ccnc1CNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccoc2)O1.
What is the InChIKey of (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is GSGIJEIZSARBJI-KFWWJZLASA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20-6-4-18-16(20)9-19-17(22)15-8-13-14(24-15)2-5-21(13)10-12-3-7-23-11-12/h3-4,6-7,11,13-15H,2,5,8-10H2,1H3,(H,19,22)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 97378354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).