1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene

C32H48N2 — CID 163162157

IUPAC1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene
SMILESC1=CCCCCCCC2CN3CCC=CC=CCCCCC4=CN(CCC=C1)CC(=C4)C2CC3
InChIInChI=1S/C32H48N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25-26,30,32H,1,3,7-8,11-12,15-24,27-28H2
InChIKeyRJEOYGHAKKYYBR-UHFFFAOYSA-N
MW460.75 g/mol
LogP7.98
Rot. Bonds

About 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene

1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene (PubChem CID 163162157) has the molecular formula C32H48N2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene.

Molecular Properties

Compound Name1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene
PubChem CID163162157
Molecular FormulaC32H48N2
Molecular Weight460.75 g/mol
Exact Mass460.38
IUPAC Name1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene
SMILESC1=CCCCCCCC2CN3CCC=CC=CCCCCC4=CN(CCC=C1)CC(=C4)C2CC3
InChIInChI=1S/C32H48N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25-26,30,32H,1,3,7-8,11-12,15-24,27-28H2
InChIKeyRJEOYGHAKKYYBR-UHFFFAOYSA-N
XLogP7.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene?
The IUPAC name of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene (CID 163162157) is 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene.
What is the SMILES notation for 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene?
The canonical SMILES for 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene is C1=CCCCCCCC2CN3CCC=CC=CCCCCC4=CN(CCC=C1)CC(=C4)C2CC3.
What is the InChIKey of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene?
The InChIKey is RJEOYGHAKKYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25-26,30,32H,1,3,7-8,11-12,15-24,27-28H2.
What are the key properties of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene?
1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene has a molecular weight of 460.75 g/mol, XLogP of 7.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene is sourced from PubChem (CID 163162157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).