1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H38ClN7O2 — CID 164735307

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 164735307) has the molecular formula C33H38ClN7O2 and a molecular weight of 600.17 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164735307
• Molecular Formula: C33H38ClN7O2
• Molecular Weight: 600.17 g/mol
• Exact Mass: 599.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(CC)CC)C3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H38ClN7O2/c1-5-30(42)41-15-14-39(18-23(41)17-35-4)32-26-21-43-29(25-12-8-10-22-11-9-13-27(34)31(22)25)16-28(26)36-33(37-32)40-19-24(20-40)38(6-2)7-3/h5,8-13,23-24,29H,1,6-7,14-21H2,2-3H3/t23-,29?/m0/s1
• InChIKey: PIBABGMLOHWECS-QASNXKAYSA-N
• XLogP: 4.75
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.17
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 164735307) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(CC)CC)C3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PIBABGMLOHWECS-QASNXKAYSA-N. The full InChI is InChI=1S/C33H38ClN7O2/c1-5-30(42)41-15-14-39(18-23(41)17-35-4)32-26-21-43-29(25-12-8-10-22-11-9-13-27(34)31(22)25)16-28(26)36-33(37-32)40-19-24(20-40)38(6-2)7-3/h5,8-13,23-24,29H,1,6-7,14-21H2,2-3H3/t23-,29?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 600.17 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164735307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).