1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

C17H26N4O2 — CID 97364511

IUPAC1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESCn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)cn1
InChIInChI=1S/C17H26N4O2/c1-19-9-13(8-18-19)10-20-11-14-4-3-7-23-17(14)15(12-20)21-6-2-5-16(21)22/h8-9,14-15,17H,2-7,10-12H2,1H3/t14-,15+,17-/m0/s1
InChIKeyNQDUGSGZXMPCOB-UXLLHSPISA-N
MW318.42 g/mol
LogP1.02
Rot. Bonds3

About 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (PubChem CID 97364511) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
PubChem CID97364511
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESCn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)cn1
InChIInChI=1S/C17H26N4O2/c1-19-9-13(8-18-19)10-20-11-14-4-3-7-23-17(14)15(12-20)21-6-2-5-16(21)22/h8-9,14-15,17H,2-7,10-12H2,1H3/t14-,15+,17-/m0/s1
InChIKeyNQDUGSGZXMPCOB-UXLLHSPISA-N
XLogP1.02
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (CID 97364511) is 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)cn1.
What is the InChIKey of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The InChIKey is NQDUGSGZXMPCOB-UXLLHSPISA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19-9-13(8-18-19)10-20-11-14-4-3-7-23-17(14)15(12-20)21-6-2-5-16(21)22/h8-9,14-15,17H,2-7,10-12H2,1H3/t14-,15+,17-/m0/s1.
What are the key properties of 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 97364511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).