N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide

C33H36N8O3 — CID 70954695

About N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide

N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 70954695) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 70954695
• Molecular Formula: C33H36N8O3
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.29
• IUPAC Name: N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)c1
• InChI: InChI=1S/C33H36N8O3/c1-21-18-35-32-37-27-14-23(19-34-20-27)6-7-24-16-26(36-31(21)40-32)8-9-29(24)39-30(42)15-22-10-12-41(13-11-22)33(43)38-25-4-3-5-28(17-25)44-2/h3-5,8-9,14,16-20,22H,6-7,10-13,15H2,1-2H3,(H,38,43)(H,39,42)(H2,35,36,37,40)
• InChIKey: NPHGEMBFQVCVGT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide (CID 70954695) is N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide is COc1cccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)c1.

What is the InChIKey of N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is NPHGEMBFQVCVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-21-18-35-32-37-27-14-23(19-34-20-27)6-7-24-16-26(36-31(21)40-32)8-9-29(24)39-30(42)15-22-10-12-41(13-11-22)33(43)38-25-4-3-5-28(17-25)44-2/h3-5,8-9,14,16-20,22H,6-7,10-13,15H2,1-2H3,(H,38,43)(H,39,42)(H2,35,36,37,40).

What are the key properties of N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?

N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 70954695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).