(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione

C37H47N7O3 — CID 22945562

About (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione

(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 22945562) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 22945562
• Molecular Formula: C37H47N7O3
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.37
• IUPAC Name: (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CCN(C2CCN(C(=O)[C@@H](CC(=O)N3CCC(N4Cc5ccncc5NC4=O)CC3)Cc3cccc4ccccc34)CC2)CC1
• InChI: InChI=1S/C37H47N7O3/c1-40-19-21-41(22-20-40)31-10-17-43(18-11-31)36(46)30(23-28-7-4-6-27-5-2-3-8-33(27)28)24-35(45)42-15-12-32(13-16-42)44-26-29-9-14-38-25-34(29)39-37(44)47/h2-9,14,25,30-32H,10-13,15-24,26H2,1H3,(H,39,47)/t30-/m1/s1
• InChIKey: AFCFEDQXCZMCRF-SSEXGKCCSA-N
• XLogP: 4.06
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 22945562) is (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCN(C2CCN(C(=O)[C@@H](CC(=O)N3CCC(N4Cc5ccncc5NC4=O)CC3)Cc3cccc4ccccc34)CC2)CC1.

What is the InChIKey of (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is AFCFEDQXCZMCRF-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-40-19-21-41(22-20-40)31-10-17-43(18-11-31)36(46)30(23-28-7-4-6-27-5-2-3-8-33(27)28)24-35(45)42-15-12-32(13-16-42)44-26-29-9-14-38-25-34(29)39-37(44)47/h2-9,14,25,30-32H,10-13,15-24,26H2,1H3,(H,39,47)/t30-/m1/s1.

What are the key properties of (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 637.83 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 22945562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).