(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene

C21H20N4 — CID 102065513

IUPAC(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene
SMILESCN1CC[C@@]23C4=NCC[C@]2(C1=Nc1ccccc13)c1ccccc1N4
InChIInChI=1S/C21H20N4/c1-25-13-11-20-14-6-2-5-9-17(14)24-19(25)21(20)10-12-22-18(20)23-16-8-4-3-7-15(16)21/h2-9H,10-13H2,1H3,(H,22,23)/t20-,21-/m1/s1
InChIKeySMHNNWWBGXSHHU-NHCUHLMSSA-N
MW328.42 g/mol
LogP3.47
Rot. Bonds

About (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene

(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene (PubChem CID 102065513) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene.

Molecular Properties

Compound Name(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene
PubChem CID102065513
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene
SMILESCN1CC[C@@]23C4=NCC[C@]2(C1=Nc1ccccc13)c1ccccc1N4
InChIInChI=1S/C21H20N4/c1-25-13-11-20-14-6-2-5-9-17(14)24-19(25)21(20)10-12-22-18(20)23-16-8-4-3-7-15(16)21/h2-9H,10-13H2,1H3,(H,22,23)/t20-,21-/m1/s1
InChIKeySMHNNWWBGXSHHU-NHCUHLMSSA-N
XLogP3.47
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene?
The IUPAC name of (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene (CID 102065513) is (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene.
What is the SMILES notation for (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene?
The canonical SMILES for (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene is CN1CC[C@@]23C4=NCC[C@]2(C1=Nc1ccccc13)c1ccccc1N4.
What is the InChIKey of (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene?
The InChIKey is SMHNNWWBGXSHHU-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H20N4/c1-25-13-11-20-14-6-2-5-9-17(14)24-19(25)21(20)10-12-22-18(20)23-16-8-4-3-7-15(16)21/h2-9H,10-13H2,1H3,(H,22,23)/t20-,21-/m1/s1.
What are the key properties of (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene?
(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene has a molecular weight of 328.42 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene is sourced from PubChem (CID 102065513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).