(E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide

C32H41ClN8O3 — CID 176597059

About (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide

(E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide (PubChem CID 176597059) has the molecular formula C32H41ClN8O3 and a molecular weight of 621.19 g/mol. Its IUPAC name is (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide
• PubChem CID: 176597059
• Molecular Formula: C32H41ClN8O3
• Molecular Weight: 621.19 g/mol
• Exact Mass: 620.30
• IUPAC Name: (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide
• SMILES: CC1NNC(/C=C/C(=O)NCCN(C)c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)O1
• InChI: InChI=1S/C32H41ClN8O3/c1-21-37-38-29(44-21)13-12-28(42)34-15-18-40(3)31-24-14-17-41(27-11-5-8-22-7-4-10-25(33)30(22)27)19-26(24)35-32(36-31)43-20-23-9-6-16-39(23)2/h4-5,7-8,10-13,21,23,29,37-38H,6,9,14-20H2,1-3H3,(H,34,42)/b13-12+/t21?,23-,29?/m0/s1
• InChIKey: QGTYOOZEXBOHFP-FLSBOIEXSA-N
• XLogP: 3.22
• TPSA: 107.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.19
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide (CID 176597059) is (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide is CC1NNC(/C=C/C(=O)NCCN(C)c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)O1.

What is the InChIKey of (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide?

The InChIKey is QGTYOOZEXBOHFP-FLSBOIEXSA-N. The full InChI is InChI=1S/C32H41ClN8O3/c1-21-37-38-29(44-21)13-12-28(42)34-15-18-40(3)31-24-14-17-41(27-11-5-8-22-7-4-10-25(33)30(22)27)19-26(24)35-32(36-31)43-20-23-9-6-16-39(23)2/h4-5,7-8,10-13,21,23,29,37-38H,6,9,14-20H2,1-3H3,(H,34,42)/b13-12+/t21?,23-,29?/m0/s1.

What are the key properties of (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide?

(E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide has a molecular weight of 621.19 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethyl]-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 176597059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).