(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene

C21H39N5 — CID 160920432

IUPAC(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene
SMILESCC1=C/C(C)=N/[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1
InChIInChI=1S/C21H39N5/c1-16-15-17(2)26-21-10-6-5-9-20(21)25-14-13-24-19-8-4-3-7-18(19)23-12-11-22-16/h15,18-25H,3-14H2,1-2H3/b16-15?,26-17+/t18-,19-,20-,21-/m1/s1
InChIKeyBPRFIITYAKWXOR-KOOYNURWSA-N
MW361.58 g/mol
LogP2.35
Rot. Bonds

About (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene

(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene (PubChem CID 160920432) has the molecular formula C21H39N5 and a molecular weight of 361.58 g/mol. Its IUPAC name is (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene.

Molecular Properties

Compound Name(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene
PubChem CID160920432
Molecular FormulaC21H39N5
Molecular Weight361.58 g/mol
Exact Mass361.32
IUPAC Name(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene
SMILESCC1=C/C(C)=N/[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1
InChIInChI=1S/C21H39N5/c1-16-15-17(2)26-21-10-6-5-9-20(21)25-14-13-24-19-8-4-3-7-18(19)23-12-11-22-16/h15,18-25H,3-14H2,1-2H3/b16-15?,26-17+/t18-,19-,20-,21-/m1/s1
InChIKeyBPRFIITYAKWXOR-KOOYNURWSA-N
XLogP2.35
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene?
The IUPAC name of (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene (CID 160920432) is (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene.
What is the SMILES notation for (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene?
The canonical SMILES for (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene is CC1=C/C(C)=N/[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.
What is the InChIKey of (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene?
The InChIKey is BPRFIITYAKWXOR-KOOYNURWSA-N. The full InChI is InChI=1S/C21H39N5/c1-16-15-17(2)26-21-10-6-5-9-20(21)25-14-13-24-19-8-4-3-7-18(19)23-12-11-22-16/h15,18-25H,3-14H2,1-2H3/b16-15?,26-17+/t18-,19-,20-,21-/m1/s1.
What are the key properties of (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene?
(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene has a molecular weight of 361.58 g/mol, XLogP of 2.35, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene is sourced from PubChem (CID 160920432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).