tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate

C33H47N7O4 — CID 123346163

About tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 123346163) has the molecular formula C33H47N7O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 123346163
• Molecular Formula: C33H47N7O4
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.37
• IUPAC Name: tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate
• SMILES: [H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(C2=CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1NC(C)C
• InChI: InChI=1S/C33H47N7O4/c1-20(2)36-29-26(18-34)25(30(41)35-19-27-21(3)16-22(4)37-31(27)42)17-28(38-29)23-8-12-39(13-9-23)24-10-14-40(15-11-24)32(43)44-33(5,6)7/h8,16-18,20,24,34H,9-15,19H2,1-7H3,(H,35,41)(H,36,38)(H,37,42)/b34-18+
• InChIKey: CZBBTTFBFRNDDX-FABQOPTDSA-N
• XLogP: 4.62
• TPSA: 143.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate (CID 123346163) is tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate is [H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(C2=CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1NC(C)C.

What is the InChIKey of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is CZBBTTFBFRNDDX-FABQOPTDSA-N. The full InChI is InChI=1S/C33H47N7O4/c1-20(2)36-29-26(18-34)25(30(41)35-19-27-21(3)16-22(4)37-31(27)42)17-28(38-29)23-8-12-39(13-9-23)24-10-14-40(15-11-24)32(43)44-33(5,6)7/h8,16-18,20,24,34H,9-15,19H2,1-7H3,(H,35,41)(H,36,38)(H,37,42)/b34-18+.

What are the key properties of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 605.78 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123346163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).