N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide

C30H32ClN7O3 — CID 70965182

About N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide (PubChem CID 70965182) has the molecular formula C30H32ClN7O3 and a molecular weight of 574.09 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide
• PubChem CID: 70965182
• Molecular Formula: C30H32ClN7O3
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide
• SMILES: Cc1ccc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCC3C=NC=C(C3)Nc3ncc(Cl)c(n3)N4)CC2)o1
• InChI: InChI=1S/C30H32ClN7O3/c1-18-2-7-26(41-18)29(40)38-10-8-19(9-11-38)13-27(39)36-25-6-5-22-14-21(25)4-3-20-12-23(16-32-15-20)35-30-33-17-24(31)28(34-22)37-30/h2,5-7,14-17,19-20H,3-4,8-13H2,1H3,(H,36,39)(H2,33,34,35,37)
• InChIKey: LGJRYEZFXNSMCQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 124.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide?

The IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide (CID 70965182) is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide.

What is the SMILES notation for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide?

The canonical SMILES for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide is Cc1ccc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCC3C=NC=C(C3)Nc3ncc(Cl)c(n3)N4)CC2)o1.

What is the InChIKey of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide?

The InChIKey is LGJRYEZFXNSMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3/c1-18-2-7-26(41-18)29(40)38-10-8-19(9-11-38)13-27(39)36-25-6-5-22-14-21(25)4-3-20-12-23(16-32-15-20)35-30-33-17-24(31)28(34-22)37-30/h2,5-7,14-17,19-20H,3-4,8-13H2,1H3,(H,36,39)(H2,33,34,35,37).

What are the key properties of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide?

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 574.09 g/mol, XLogP of 5.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 70965182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).