1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one

C31H38N6O3 — CID 134325855

About 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one

1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one (PubChem CID 134325855) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
• PubChem CID: 134325855
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H]2CC[C@@H](C1)N2c1nc(OC(C)CN(C)C)nc2c1CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C31H38N6O3/c1-5-29(39)36-17-22-10-11-23(18-36)37(22)30-26-12-13-35(28-15-24(38)14-21-8-6-7-9-25(21)28)19-27(26)32-31(33-30)40-20(2)16-34(3)4/h5-9,14-15,20,22-23,38H,1,10-13,16-19H2,2-4H3/t20?,22-,23+
• InChIKey: LGTXFBNJDXEWMY-BRTIRZTQSA-N
• XLogP: 3.59
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one (CID 134325855) is 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CC[C@@H](C1)N2c1nc(OC(C)CN(C)C)nc2c1CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?

The InChIKey is LGTXFBNJDXEWMY-BRTIRZTQSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-5-29(39)36-17-22-10-11-23(18-36)37(22)30-26-12-13-35(28-15-24(38)14-21-8-6-7-9-25(21)28)19-27(26)32-31(33-30)40-20(2)16-34(3)4/h5-9,14-15,20,22-23,38H,1,10-13,16-19H2,2-4H3/t20?,22-,23+.

What are the key properties of 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?

1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one has a molecular weight of 542.68 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 134325855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).