2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene

C24H24N4 — CID 58602539

IUPAC2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
SMILESCc1c2cc(c(C)c3ccc([nH]3)c(C)c3nc(c(C)c4ccc1[nH]4)C=C3)NC2
InChIInChI=1S/C24H24N4/c1-13-17-11-24(25-12-17)16(4)23-10-9-22(28-23)15(3)21-8-7-20(27-21)14(2)19-6-5-18(13)26-19/h5-11,25-26,28H,12H2,1-4H3/b17-13+,18-13-,19-14-,20-14-,21-15-,22-15-,23-16-,24-16+
InChIKeyJWGRAVVEZBLXCW-AKQSSNSZSA-N
MW368.48 g/mol
LogP5.94
Rot. Bonds

About 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene

2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene (PubChem CID 58602539) has the molecular formula C24H24N4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene.

Molecular Properties

Compound Name2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
PubChem CID58602539
Molecular FormulaC24H24N4
Molecular Weight368.48 g/mol
Exact Mass368.20
IUPAC Name2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
SMILESCc1c2cc(c(C)c3ccc([nH]3)c(C)c3nc(c(C)c4ccc1[nH]4)C=C3)NC2
InChIInChI=1S/C24H24N4/c1-13-17-11-24(25-12-17)16(4)23-10-9-22(28-23)15(3)21-8-7-20(27-21)14(2)19-6-5-18(13)26-19/h5-11,25-26,28H,12H2,1-4H3/b17-13+,18-13-,19-14-,20-14-,21-15-,22-15-,23-16-,24-16+
InChIKeyJWGRAVVEZBLXCW-AKQSSNSZSA-N
XLogP5.94
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
The IUPAC name of 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene (CID 58602539) is 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene.
What is the SMILES notation for 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
The canonical SMILES for 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene is Cc1c2cc(c(C)c3ccc([nH]3)c(C)c3nc(c(C)c4ccc1[nH]4)C=C3)NC2.
What is the InChIKey of 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
The InChIKey is JWGRAVVEZBLXCW-AKQSSNSZSA-N. The full InChI is InChI=1S/C24H24N4/c1-13-17-11-24(25-12-17)16(4)23-10-9-22(28-23)15(3)21-8-7-20(27-21)14(2)19-6-5-18(13)26-19/h5-11,25-26,28H,12H2,1-4H3/b17-13+,18-13-,19-14-,20-14-,21-15-,22-15-,23-16-,24-16+.
What are the key properties of 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene has a molecular weight of 368.48 g/mol, XLogP of 5.94, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene is sourced from PubChem (CID 58602539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).