tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate

C30H35N5O4 — CID 22258938

About tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 22258938) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 22258938
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
• SMILES: COc1ccc(COc2cccc(N)c2-c2cc(C3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c(N)n2)cc1
• InChI: InChI=1S/C30H35N5O4/c1-30(2,3)39-29(36)35-14-6-7-20(17-35)22-15-25(34-28(33)23(22)16-31)27-24(32)8-5-9-26(27)38-18-19-10-12-21(37-4)13-11-19/h5,8-13,15,20H,6-7,14,17-18,32H2,1-4H3,(H2,33,34)
• InChIKey: QKAVWAPCMBBNMA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate (CID 22258938) is tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate is COc1ccc(COc2cccc(N)c2-c2cc(C3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c(N)n2)cc1.

What is the InChIKey of tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate?

The InChIKey is QKAVWAPCMBBNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-30(2,3)39-29(36)35-14-6-7-20(17-35)22-15-25(34-28(33)23(22)16-31)27-24(32)8-5-9-26(27)38-18-19-10-12-21(37-4)13-11-19/h5,8-13,15,20H,6-7,14,17-18,32H2,1-4H3,(H2,33,34).

What are the key properties of tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate?

tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 22258938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).