1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C21H28N4O2 — CID 92549752

About 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92549752) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92549752
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc([C@H]3CCN(C(=O)C4[C@H]5CCCC[C@@H]45)C3)ncc2C1
• InChI: InChI=1S/C21H28N4O2/c1-13(26)24-9-7-18-15(12-24)10-22-20(23-18)14-6-8-25(11-14)21(27)19-16-4-2-3-5-17(16)19/h10,14,16-17,19H,2-9,11-12H2,1H3/t14-,16-,17+,19?/m0/s1
• InChIKey: QQQRHZSGJRICLF-DBRDSBMUSA-N
• XLogP: 2.13
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92549752) is 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc([C@H]3CCN(C(=O)C4[C@H]5CCCC[C@@H]45)C3)ncc2C1.

What is the InChIKey of 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is QQQRHZSGJRICLF-DBRDSBMUSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13(26)24-9-7-18-15(12-24)10-22-20(23-18)14-6-8-25(11-14)21(27)19-16-4-2-3-5-17(16)19/h10,14,16-17,19H,2-9,11-12H2,1H3/t14-,16-,17+,19?/m0/s1.

What are the key properties of 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92549752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).