1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C29H38N6O3 — CID 137349634

About 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 137349634) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 137349634
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1
• InChIKey: XWVXFKORKNADOR-HXUWFJFHSA-N
• XLogP: 3.29
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 137349634) is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is XWVXFKORKNADOR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1.

What are the key properties of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 518.66 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137349634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).