N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

C20H19N7O4 — CID 67987139

About N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (PubChem CID 67987139) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
• PubChem CID: 67987139
• Molecular Formula: C20H19N7O4
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.15
• IUPAC Name: N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5nnc(CO)n5)nc4)cc3C[C@@H]12
• InChI: InChI=1S/C20H19N7O4/c1-11(29)21-9-17-16-7-14-6-12(2-4-15(14)26(16)20(30)31-17)13-3-5-19(22-8-13)27-24-18(10-28)23-25-27/h2-6,8,16-17,28H,7,9-10H2,1H3,(H,21,29)/t16-,17-/m0/s1
• InChIKey: POJLFDBHPDXYMY-IRXDYDNUSA-N
• XLogP: 0.60
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?

The IUPAC name of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (CID 67987139) is N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

What is the SMILES notation for N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?

The canonical SMILES for N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5nnc(CO)n5)nc4)cc3C[C@@H]12.

What is the InChIKey of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?

The InChIKey is POJLFDBHPDXYMY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-11(29)21-9-17-16-7-14-6-12(2-4-15(14)26(16)20(30)31-17)13-3-5-19(22-8-13)27-24-18(10-28)23-25-27/h2-6,8,16-17,28H,7,9-10H2,1H3,(H,21,29)/t16-,17-/m0/s1.

What are the key properties of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?

N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide has a molecular weight of 421.42 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is sourced from PubChem (CID 67987139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).