acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine

C37H44BrN7O3 — CID 142595612

About acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine

acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine (PubChem CID 142595612) has the molecular formula C37H44BrN7O3 and a molecular weight of 714.71 g/mol. Its IUPAC name is acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine
• PubChem CID: 142595612
• Molecular Formula: C37H44BrN7O3
• Molecular Weight: 714.71 g/mol
• Exact Mass: 713.27
• IUPAC Name: acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine
• SMILES: CC#N.CN1CCCC1.COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(c1cccc3cccc(Br)c13)C2
• InChI: InChI=1S/C30H30BrN5O3.C5H11N.C2H3N/c1-38-29-32-25-19-36(26-12-6-10-22-9-5-11-24(31)27(22)26)14-13-23(25)28(33-29)34-15-17-35(18-16-34)30(37)39-20-21-7-3-2-4-8-21;1-6-4-2-3-5-6;1-2-3/h2-12H,13-20H2,1H3;2-5H2,1H3;1H3
• InChIKey: CXLGGDYGSDJXAC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.71
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

The IUPAC name of acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine (CID 142595612) is acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine is CC#N.CN1CCCC1.COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(c1cccc3cccc(Br)c13)C2.

What is the InChIKey of acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

The InChIKey is CXLGGDYGSDJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O3.C5H11N.C2H3N/c1-38-29-32-25-19-36(26-12-6-10-22-9-5-11-24(31)27(22)26)14-13-23(25)28(33-29)34-15-17-35(18-16-34)30(37)39-20-21-7-3-2-4-8-21;1-6-4-2-3-5-6;1-2-3/h2-12H,13-20H2,1H3;2-5H2,1H3;1H3.

What are the key properties of acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine has a molecular weight of 714.71 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;benzyl 4-[7-(8-bromonaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine is sourced from PubChem (CID 142595612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).