N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide

C39H47N5O3 — CID 44527475

About N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide

N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide (PubChem CID 44527475) has the molecular formula C39H47N5O3 and a molecular weight of 633.84 g/mol. Its IUPAC name is N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide
• PubChem CID: 44527475
• Molecular Formula: C39H47N5O3
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.37
• IUPAC Name: N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide
• SMILES: N#Cc1ccc(-c2ccc(C(=O)NCC3CCN(CCN4CCC(c5ccc6c(c5OCC(N)=O)CCCC6)CC4)CC3)cc2)cc1
• InChI: InChI=1S/C39H47N5O3/c40-25-28-5-7-30(8-6-28)31-9-11-34(12-10-31)39(46)42-26-29-15-19-43(20-16-29)23-24-44-21-17-33(18-22-44)36-14-13-32-3-1-2-4-35(32)38(36)47-27-37(41)45/h5-14,29,33H,1-4,15-24,26-27H2,(H2,41,45)(H,42,46)
• InChIKey: YJCFYLHBZJFLGR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 111.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide?

The IUPAC name of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide (CID 44527475) is N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide.

What is the SMILES notation for N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide?

The canonical SMILES for N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide is N#Cc1ccc(-c2ccc(C(=O)NCC3CCN(CCN4CCC(c5ccc6c(c5OCC(N)=O)CCCC6)CC4)CC3)cc2)cc1.

What is the InChIKey of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide?

The InChIKey is YJCFYLHBZJFLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O3/c40-25-28-5-7-30(8-6-28)31-9-11-34(12-10-31)39(46)42-26-29-15-19-43(20-16-29)23-24-44-21-17-33(18-22-44)36-14-13-32-3-1-2-4-35(32)38(36)47-27-37(41)45/h5-14,29,33H,1-4,15-24,26-27H2,(H2,41,45)(H,42,46).

What are the key properties of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide?

N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 633.84 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 44527475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).