(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C18H21N3O4 — CID 131682993

IUPAC(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1C[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2O1
InChIInChI=1S/C18H21N3O4/c22-17(20-10-14-2-1-7-24-14)15-8-12-4-6-21(11-16(12)25-15)18(23)13-3-5-19-9-13/h1-3,5,7,9,12,15-16,19H,4,6,8,10-11H2,(H,20,22)/t12-,15+,16+/m1/s1
InChIKeyVREVFMZNYQJTEL-KCXAZCMYSA-N
MW343.38 g/mol
LogP1.54
Rot. Bonds4

About (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 131682993) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID131682993
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1C[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2O1
InChIInChI=1S/C18H21N3O4/c22-17(20-10-14-2-1-7-24-14)15-8-12-4-6-21(11-16(12)25-15)18(23)13-3-5-19-9-13/h1-3,5,7,9,12,15-16,19H,4,6,8,10-11H2,(H,20,22)/t12-,15+,16+/m1/s1
InChIKeyVREVFMZNYQJTEL-KCXAZCMYSA-N
XLogP1.54
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131682949
(2S,3aS,7aS)-N-(furan-2-ylmethyl)-6-[2-(1-hydroxycyclobutyl)acetyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131687012
(2R,3aS,7aR)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366977
(2S,3aR,7aS)-N-(furan-2-ylmethyl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124782657
(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366549
(2R,3aS,7aR)-N-(furan-2-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366974
(2S,3aR,7aR)-6-[(3,4-difluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155875490
(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
(2S,3aS,7aS)-6-acetyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155877203
1-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 18103397
1-(furan-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 35550742
(2S,3aS,7aS)-6-(furan-2-ylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366835

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 131682993) is (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccco1)[C@@H]1C[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2O1.
What is the InChIKey of (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is VREVFMZNYQJTEL-KCXAZCMYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-17(20-10-14-2-1-7-24-14)15-8-12-4-6-21(11-16(12)25-15)18(23)13-3-5-19-9-13/h1-3,5,7,9,12,15-16,19H,4,6,8,10-11H2,(H,20,22)/t12-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 131682993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).