[6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C30H41ClN4O4 — CID 58035090

About [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 58035090) has the molecular formula C30H41ClN4O4 and a molecular weight of 557.14 g/mol. Its IUPAC name is [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 58035090
• Molecular Formula: C30H41ClN4O4
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.28
• IUPAC Name: [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@H]3CCC[C@@H](c4ccc(Cl)cc4)O3)c2C)CC1
• InChI: InChI=1S/C30H41ClN4O4/c1-20-25(11-10-24-4-3-5-27(39-24)21-6-8-22(31)9-7-21)32-19-33-29(20)30(36)35-15-12-23(13-16-35)34-26-14-17-38-18-28(26)37-2/h6-9,19,23-24,26-28,34H,3-5,10-18H2,1-2H3/t24-,26+,27+,28-/m1/s1
• InChIKey: QMLBAQYKMOXDNL-CPKBAGSISA-N
• XLogP: 4.68
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 58035090) is [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@H]3CCC[C@@H](c4ccc(Cl)cc4)O3)c2C)CC1.

What is the InChIKey of [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

The InChIKey is QMLBAQYKMOXDNL-CPKBAGSISA-N. The full InChI is InChI=1S/C30H41ClN4O4/c1-20-25(11-10-24-4-3-5-27(39-24)21-6-8-22(31)9-7-21)32-19-33-29(20)30(36)35-15-12-23(13-16-35)34-26-14-17-38-18-28(26)37-2/h6-9,19,23-24,26-28,34H,3-5,10-18H2,1-2H3/t24-,26+,27+,28-/m1/s1.

What are the key properties of [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

[6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 557.14 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 58035090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).