[4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate

C29H31ClN4O6 — CID 66825935

About [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate

[4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate (PubChem CID 66825935) has the molecular formula C29H31ClN4O6 and a molecular weight of 567.04 g/mol. Its IUPAC name is [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
• PubChem CID: 66825935
• Molecular Formula: C29H31ClN4O6
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.19
• IUPAC Name: [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
• SMILES: COc1ccc(Cl)cc1N(C)C(=O)N(C1CCN(c2ccncc2)CC1)C1CCOc2ccc(OC(=O)O)cc21
• InChI: InChI=1S/C29H31ClN4O6/c1-32(25-17-19(30)3-5-27(25)38-2)28(35)34(21-9-14-33(15-10-21)20-7-12-31-13-8-20)24-11-16-39-26-6-4-22(18-23(24)26)40-29(36)37/h3-8,12-13,17-18,21,24H,9-11,14-16H2,1-2H3,(H,36,37)
• InChIKey: NEFIAZDHTJHERS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

The IUPAC name of [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate (CID 66825935) is [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate.

What is the SMILES notation for [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

The canonical SMILES for [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate is COc1ccc(Cl)cc1N(C)C(=O)N(C1CCN(c2ccncc2)CC1)C1CCOc2ccc(OC(=O)O)cc21.

What is the InChIKey of [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

The InChIKey is NEFIAZDHTJHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6/c1-32(25-17-19(30)3-5-27(25)38-2)28(35)34(21-9-14-33(15-10-21)20-7-12-31-13-8-20)24-11-16-39-26-6-4-22(18-23(24)26)40-29(36)37/h3-8,12-13,17-18,21,24H,9-11,14-16H2,1-2H3,(H,36,37).

What are the key properties of [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

[4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate has a molecular weight of 567.04 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate is sourced from PubChem (CID 66825935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).