6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one

C28H37N3O5 — CID 146342711

About 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one

6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one (PubChem CID 146342711) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 146342711
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
• SMILES: C/C=C(\N=C\C)C1CCN(C(=O)c2c(O)c(-c3c(OC)cccc3OC)c(CCCC)[nH]c2=O)CC1
• InChI: InChI=1S/C28H37N3O5/c1-6-9-11-20-23(24-21(35-4)12-10-13-22(24)36-5)26(32)25(27(33)30-20)28(34)31-16-14-18(15-17-31)19(7-2)29-8-3/h7-8,10,12-13,18H,6,9,11,14-17H2,1-5H3,(H2,30,32,33)/b19-7-,29-8+
• InChIKey: GYBIRWOFQXRRRU-XUXSBBCMSA-N
• XLogP: 4.95
• TPSA: 104.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one (CID 146342711) is 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one is C/C=C(\N=C\C)C1CCN(C(=O)c2c(O)c(-c3c(OC)cccc3OC)c(CCCC)[nH]c2=O)CC1.

What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

The InChIKey is GYBIRWOFQXRRRU-XUXSBBCMSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-6-9-11-20-23(24-21(35-4)12-10-13-22(24)36-5)26(32)25(27(33)30-20)28(34)31-16-14-18(15-17-31)19(7-2)29-8-3/h7-8,10,12-13,18H,6,9,11,14-17H2,1-5H3,(H2,30,32,33)/b19-7-,29-8+.

What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one has a molecular weight of 495.62 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 146342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).