1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C32H35ClN6O4 — CID 167317852

About 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 167317852) has the molecular formula C32H35ClN6O4 and a molecular weight of 603.12 g/mol. Its IUPAC name is 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167317852
• Molecular Formula: C32H35ClN6O4
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.24
• IUPAC Name: 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2O[C@H](C)C(c2cccc4cccc(Cl)c24)O3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H35ClN6O4/c1-5-26(40)39-16-15-38(18-23(39)17-34-3)30-29-31(36-32(35-30)41-19-22-11-8-14-37(22)4)43-28(20(2)42-29)24-12-6-9-21-10-7-13-25(33)27(21)24/h5-7,9-10,12-13,20,22-23,28H,1,8,11,14-19H2,2,4H3/t20-,22+,23+,28?/m1/s1
• InChIKey: NKCYORBGYGVAOB-QKRUGJAMSA-N
• XLogP: 4.78
• TPSA: 84.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 167317852) is 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2O[C@H](C)C(c2cccc4cccc(Cl)c24)O3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NKCYORBGYGVAOB-QKRUGJAMSA-N. The full InChI is InChI=1S/C32H35ClN6O4/c1-5-26(40)39-16-15-38(18-23(39)17-34-3)30-29-31(36-32(35-30)41-19-22-11-8-14-37(22)4)43-28(20(2)42-29)24-12-6-9-21-10-7-13-25(33)27(21)24/h5-7,9-10,12-13,20,22-23,28H,1,8,11,14-19H2,2,4H3/t20-,22+,23+,28?/m1/s1.

What are the key properties of 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 603.12 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).