1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane

C33H42N6 — CID 10530041

IUPAC1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane
SMILESCC12CC3(C)CC(C)(C1)C1N(CCc4ccccn4)C2N(CCc2ccccn2)C3N1CCc1ccccn1
InChIInChI=1S/C33H42N6/c1-31-22-32(2)24-33(3,23-31)30-38(20-14-26-11-5-8-17-35-26)28(31)37(19-13-25-10-4-7-16-34-25)29(32)39(30)21-15-27-12-6-9-18-36-27/h4-12,16-18,28-30H,13-15,19-24H2,1-3H3
InChIKeyYIAMBYKWZRKRAR-UHFFFAOYSA-N
MW522.74 g/mol
LogP5.03
Rot. Bonds9

About 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane

1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane (PubChem CID 10530041) has the molecular formula C33H42N6 and a molecular weight of 522.74 g/mol. Its IUPAC name is 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane.

Molecular Properties

Compound Name1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane
PubChem CID10530041
Molecular FormulaC33H42N6
Molecular Weight522.74 g/mol
Exact Mass522.35
IUPAC Name1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane
SMILESCC12CC3(C)CC(C)(C1)C1N(CCc4ccccn4)C2N(CCc2ccccn2)C3N1CCc1ccccn1
InChIInChI=1S/C33H42N6/c1-31-22-32(2)24-33(3,23-31)30-38(20-14-26-11-5-8-17-35-26)28(31)37(19-13-25-10-4-7-16-34-25)29(32)39(30)21-15-27-12-6-9-18-36-27/h4-12,16-18,28-30H,13-15,19-24H2,1-3H3
InChIKeyYIAMBYKWZRKRAR-UHFFFAOYSA-N
XLogP5.03
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane with MolForge

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Related Compounds

(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one
CID 10621954
4-methyl-1-(2-pyridin-2-ylethyl)piperidin-4-ol
CID 80702351
5,5-diethyl-2-methyl-1-(2-pyridin-2-ylethyl)piperazine
CID 64933169
1-(2-pyridin-2-ylethyl)piperidine-3,4,5-triol
CID 157038979
5-cyclopropyl-2-ethyl-5-methyl-1-(2-pyridin-2-ylethyl)piperazine
CID 64935480
[3-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]methanol
CID 102788197
4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-amine
CID 103576660
1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 571854
5,5-dimethyl-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-4H-1,3-thiazole
CID 71973108
4-tert-butyl-4-hydroxy-3-(2-pyridin-2-ylethyl)-1,3-thiazolidine-2-thione
CID 571499
3,3-dimethyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane
CID 64942804
2,5-diethyl-1-(2-pyridin-2-ylethyl)piperazine
CID 64933750

Frequently Asked Questions

What is the IUPAC name of 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane?
The IUPAC name of 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane (CID 10530041) is 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane.
What is the SMILES notation for 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane?
The canonical SMILES for 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane is CC12CC3(C)CC(C)(C1)C1N(CCc4ccccn4)C2N(CCc2ccccn2)C3N1CCc1ccccn1.
What is the InChIKey of 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane?
The InChIKey is YIAMBYKWZRKRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6/c1-31-22-32(2)24-33(3,23-31)30-38(20-14-26-11-5-8-17-35-26)28(31)37(19-13-25-10-4-7-16-34-25)29(32)39(30)21-15-27-12-6-9-18-36-27/h4-12,16-18,28-30H,13-15,19-24H2,1-3H3.
What are the key properties of 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane?
1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane has a molecular weight of 522.74 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane is sourced from PubChem (CID 10530041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).