3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one

C28H40N6O4 — CID 143336488

About 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one

3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (PubChem CID 143336488) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
• PubChem CID: 143336488
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
• SMILES: CCCOCCn1c(=O)c(NCC(C)(C)CN2CCC[C@H](O)C2)nc2ncc(-c3ccc(OC)nc3)cc21
• InChI: InChI=1S/C28H40N6O4/c1-5-12-38-13-11-34-23-14-21(20-8-9-24(37-4)29-15-20)16-30-25(23)32-26(27(34)36)31-18-28(2,3)19-33-10-6-7-22(35)17-33/h8-9,14-16,22,35H,5-7,10-13,17-19H2,1-4H3,(H,30,31,32)/t22-/m0/s1
• InChIKey: YGWXUKWABAWWHU-QFIPXVFZSA-N
• XLogP: 3.18
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

The IUPAC name of 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (CID 143336488) is 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.

What is the SMILES notation for 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

The canonical SMILES for 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCC(C)(C)CN2CCC[C@H](O)C2)nc2ncc(-c3ccc(OC)nc3)cc21.

What is the InChIKey of 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

The InChIKey is YGWXUKWABAWWHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-5-12-38-13-11-34-23-14-21(20-8-9-24(37-4)29-15-20)16-30-25(23)32-26(27(34)36)31-18-28(2,3)19-33-10-6-7-22(35)17-33/h8-9,14-16,22,35H,5-7,10-13,17-19H2,1-4H3,(H,30,31,32)/t22-/m0/s1.

What are the key properties of 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one has a molecular weight of 524.67 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 143336488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).