2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide

C19H26N6O2 — CID 131685680

IUPAC2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESCn1cncc1CN1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NCc2ncccn2)C1
InChIInChI=1S/C19H26N6O2/c1-24-13-20-8-15(24)11-25-6-3-16-14(10-25)12-27-17(16)7-19(26)23-9-18-21-4-2-5-22-18/h2,4-5,8,13-14,16-17H,3,6-7,9-12H2,1H3,(H,23,26)/t14-,16-,17+/m1/s1
InChIKeyZZDYLRFDXZRBRM-OIISXLGYSA-N
MW370.46 g/mol
LogP0.75
Rot. Bonds6

About 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide

2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide (PubChem CID 131685680) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
PubChem CID131685680
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESCn1cncc1CN1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NCc2ncccn2)C1
InChIInChI=1S/C19H26N6O2/c1-24-13-20-8-15(24)11-25-6-3-16-14(10-25)12-27-17(16)7-19(26)23-9-18-21-4-2-5-22-18/h2,4-5,8,13-14,16-17H,3,6-7,9-12H2,1H3,(H,23,26)/t14-,16-,17+/m1/s1
InChIKeyZZDYLRFDXZRBRM-OIISXLGYSA-N
XLogP0.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide (CID 131685680) is 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide is Cn1cncc1CN1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NCc2ncccn2)C1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The InChIKey is ZZDYLRFDXZRBRM-OIISXLGYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-24-13-20-8-15(24)11-25-6-3-16-14(10-25)12-27-17(16)7-19(26)23-9-18-21-4-2-5-22-18/h2,4-5,8,13-14,16-17H,3,6-7,9-12H2,1H3,(H,23,26)/t14-,16-,17+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide has a molecular weight of 370.46 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide is sourced from PubChem (CID 131685680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).