tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate

C27H33N5O4 — CID 123706337

About tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 123706337) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate
• PubChem CID: 123706337
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate
• SMILES: COc1ccc(-n2nc(C(=O)N3CCCCC3)cc2-c2ccc(CNC(=O)OC(C)(C)C)cc2)cn1
• InChI: InChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)29-17-19-8-10-20(11-9-19)23-16-22(25(33)31-14-6-5-7-15-31)30-32(23)21-12-13-24(35-4)28-18-21/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,29,34)
• InChIKey: KDSSRQKNNBXJES-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate (CID 123706337) is tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate is COc1ccc(-n2nc(C(=O)N3CCCCC3)cc2-c2ccc(CNC(=O)OC(C)(C)C)cc2)cn1.

What is the InChIKey of tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate?

The InChIKey is KDSSRQKNNBXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)29-17-19-8-10-20(11-9-19)23-16-22(25(33)31-14-6-5-7-15-31)30-32(23)21-12-13-24(35-4)28-18-21/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,29,34).

What are the key properties of tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 491.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-(piperidine-1-carbonyl)pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 123706337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).