tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate

C31H36Cl2N4O4 — CID 171815645

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate (PubChem CID 171815645) has the molecular formula C31H36Cl2N4O4 and a molecular weight of 599.56 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
• PubChem CID: 171815645
• Molecular Formula: C31H36Cl2N4O4
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.21
• IUPAC Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
• SMILES: COc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CN(C(=O)OC(C)(C)C)C1CCN(C(C)=O)CC1
• InChI: InChI=1S/C31H36Cl2N4O4/c1-19(38)36-15-12-22(13-16-36)37(30(39)41-31(2,3)4)18-21-10-9-20(17-26(21)40-5)29-28(33)24(11-14-35-29)23-7-6-8-25(34)27(23)32/h6-11,14,17,22H,12-13,15-16,18,34H2,1-5H3
• InChIKey: SPTQHEWIURPINI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 97.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate (CID 171815645) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CN(C(=O)OC(C)(C)C)C1CCN(C(C)=O)CC1.

What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

The InChIKey is SPTQHEWIURPINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O4/c1-19(38)36-15-12-22(13-16-36)37(30(39)41-31(2,3)4)18-21-10-9-20(17-26(21)40-5)29-28(33)24(11-14-35-29)23-7-6-8-25(34)27(23)32/h6-11,14,17,22H,12-13,15-16,18,34H2,1-5H3.

What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate has a molecular weight of 599.56 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 171815645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).