8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine

C30H27N5 — CID 153375084

About 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine

8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine (PubChem CID 153375084) has the molecular formula C30H27N5 and a molecular weight of 457.58 g/mol. Its IUPAC name is 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine.

Molecular Properties

• Compound Name: 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine
• PubChem CID: 153375084
• Molecular Formula: C30H27N5
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.23
• IUPAC Name: 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine
• SMILES: C=C1CCc2cccc(c2)-c2cccc3[nH]c(c(C)c23)Cc2nc(ccc2N)-c2cncc(c2)N1
• InChI: InChI=1S/C30H27N5/c1-18-9-10-20-5-3-6-21(13-20)24-7-4-8-27-30(24)19(2)28(35-27)15-29-25(31)11-12-26(34-29)22-14-23(33-18)17-32-16-22/h3-8,11-14,16-17,33,35H,1,9-10,15,31H2,2H3
• InChIKey: ZQMFRMHVQLMEPN-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine?

The IUPAC name of 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine (CID 153375084) is 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine.

What is the SMILES notation for 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine?

The canonical SMILES for 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine is C=C1CCc2cccc(c2)-c2cccc3[nH]c(c(C)c23)Cc2nc(ccc2N)-c2cncc(c2)N1.

What is the InChIKey of 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine?

The InChIKey is ZQMFRMHVQLMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5/c1-18-9-10-20-5-3-6-21(13-20)24-7-4-8-27-30(24)19(2)28(35-27)15-29-25(31)11-12-26(34-29)22-14-23(33-18)17-32-16-22/h3-8,11-14,16-17,33,35H,1,9-10,15,31H2,2H3.

What are the key properties of 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine?

8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine has a molecular weight of 457.58 g/mol, XLogP of 6.65, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-22-methylidene-18,21,31,32-tetrazahexacyclo[23.3.1.16,9.111,15.116,20.02,7]dotriaconta-1(28),2(7),3,5,8,11,13,15(31),16(30),17,19,25(29),26-tridecaen-12-amine is sourced from PubChem (CID 153375084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).