tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline

C28H37ClN4O4 — CID 142299579

About tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline

tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline (PubChem CID 142299579) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 142299579
• Molecular Formula: C28H37ClN4O4
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.25
• IUPAC Name: tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline
• SMILES: Cc1cccc(NC(=O)C2(NC=O)CCN(C(=O)OC(C)(C)C)CC2)c1Cl.c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C19H26ClN3O4.C9H11N/c1-13-6-5-7-14(15(13)20)22-16(25)19(21-12-24)8-10-23(11-9-19)17(26)27-18(2,3)4;1-2-4-9-7-10-6-5-8(9)3-1/h5-7,12H,8-11H2,1-4H3,(H,21,24)(H,22,25);1-4,10H,5-7H2
• InChIKey: KLBIRZHAIAFMOW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline (CID 142299579) is tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline is Cc1cccc(NC(=O)C2(NC=O)CCN(C(=O)OC(C)(C)C)CC2)c1Cl.c1ccc2c(c1)CCNC2.

What is the InChIKey of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline?

The InChIKey is KLBIRZHAIAFMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4.C9H11N/c1-13-6-5-7-14(15(13)20)22-16(25)19(21-12-24)8-10-23(11-9-19)17(26)27-18(2,3)4;1-2-4-9-7-10-6-5-8(9)3-1/h5-7,12H,8-11H2,1-4H3,(H,21,24)(H,22,25);1-4,10H,5-7H2.

What are the key properties of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline?

tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 529.08 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 142299579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).