12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine

C24H43N5 — CID 155044046

IUPAC12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine
SMILESNC1CCC2C(C1)NC1C3CCCCC3N3CCCN(CCN4CCCC4)C2C13
InChIInChI=1S/C24H43N5/c25-17-8-9-18-20(16-17)26-22-19-6-1-2-7-21(19)29-13-5-12-28(23(18)24(22)29)15-14-27-10-3-4-11-27/h17-24,26H,1-16,25H2
InChIKeyNGRULNLDKWSLIU-UHFFFAOYSA-N
MW401.64 g/mol
LogP1.87
Rot. Bonds3

About 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine

12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine (PubChem CID 155044046) has the molecular formula C24H43N5 and a molecular weight of 401.64 g/mol. Its IUPAC name is 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine.

Molecular Properties

Compound Name12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine
PubChem CID155044046
Molecular FormulaC24H43N5
Molecular Weight401.64 g/mol
Exact Mass401.35
IUPAC Name12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine
SMILESNC1CCC2C(C1)NC1C3CCCCC3N3CCCN(CCN4CCCC4)C2C13
InChIInChI=1S/C24H43N5/c25-17-8-9-18-20(16-17)26-22-19-6-1-2-7-21(19)29-13-5-12-28(23(18)24(22)29)15-14-27-10-3-4-11-27/h17-24,26H,1-16,25H2
InChIKeyNGRULNLDKWSLIU-UHFFFAOYSA-N
XLogP1.87
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8,16-Diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadecane
CID 57874113
7,8,12,13-Tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane
CID 76844423
(1S)-12-ethyl-10-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadecane
CID 164046863
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151265

Frequently Asked Questions

What is the IUPAC name of 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine?
The IUPAC name of 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine (CID 155044046) is 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine.
What is the SMILES notation for 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine?
The canonical SMILES for 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine is NC1CCC2C(C1)NC1C3CCCCC3N3CCCN(CCN4CCCC4)C2C13.
What is the InChIKey of 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine?
The InChIKey is NGRULNLDKWSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5/c25-17-8-9-18-20(16-17)26-22-19-6-1-2-7-21(19)29-13-5-12-28(23(18)24(22)29)15-14-27-10-3-4-11-27/h17-24,26H,1-16,25H2.
What are the key properties of 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine?
12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine has a molecular weight of 401.64 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine is sourced from PubChem (CID 155044046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).