(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C17H25N3O2 — CID 97422688

IUPAC(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(CC2CC2)C3)n1
InChIInChI=1S/C17H25N3O2/c1-13-4-7-18-16(19-13)22-12-17-6-9-21-15(17)5-8-20(11-17)10-14-2-3-14/h4,7,14-15H,2-3,5-6,8-12H2,1H3/t15-,17+/m1/s1
InChIKeyPCWYISNTVDPUCK-WBVHZDCISA-N
MW303.41 g/mol
LogP2.05
Rot. Bonds5

About (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 97422688) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID97422688
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(CC2CC2)C3)n1
InChIInChI=1S/C17H25N3O2/c1-13-4-7-18-16(19-13)22-12-17-6-9-21-15(17)5-8-20(11-17)10-14-2-3-14/h4,7,14-15H,2-3,5-6,8-12H2,1H3/t15-,17+/m1/s1
InChIKeyPCWYISNTVDPUCK-WBVHZDCISA-N
XLogP2.05
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine with MolForge

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Related Compounds

(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 97423381
(4aR,8aR)-6-(cyclopropylmethyl)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379802
(4aS,8aR)-6-(cyclopropylmethyl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364138
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830020
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657578
4-methyl-2-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidine
CID 110103697
(3aR,7aS)-3a-(methoxymethyl)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124912417
(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 97485586
(4aS,8aS)-6-[(6-methyl-2-pyridinyl)methyl]-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810834
2-[[(4aR,8aR)-6-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97379706
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519736
(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810685

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 97422688) is (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(CC2CC2)C3)n1.
What is the InChIKey of (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is PCWYISNTVDPUCK-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-4-7-18-16(19-13)22-12-17-6-9-21-15(17)5-8-20(11-17)10-14-2-3-14/h4,7,14-15H,2-3,5-6,8-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 303.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 97422688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).