(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide

C23H29N4O+ — CID 2546572

IUPAC(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N+]34CCN(CC3)CC4)ccc21
InChIInChI=1S/C23H28N4O/c1-3-26-21-7-5-4-6-19(21)20-16-18(8-9-22(20)26)24-23(28)17(2)27-13-10-25(11-14-27)12-15-27/h4-9,16-17H,3,10-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyOJAXJVRHCFCLJW-QGZVFWFLSA-O
MW377.51 g/mol
LogP3.29
Rot. Bonds4

About (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide

(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide (PubChem CID 2546572) has the molecular formula C23H29N4O+ and a molecular weight of 377.51 g/mol. Its IUPAC name is (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide
PubChem CID2546572
Molecular FormulaC23H29N4O+
Molecular Weight377.51 g/mol
Exact Mass377.23
IUPAC Name(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N+]34CCN(CC3)CC4)ccc21
InChIInChI=1S/C23H28N4O/c1-3-26-21-7-5-4-6-19(21)20-16-18(8-9-22(20)26)24-23(28)17(2)27-13-10-25(11-14-27)12-15-27/h4-9,16-17H,3,10-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyOJAXJVRHCFCLJW-QGZVFWFLSA-O
XLogP3.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(9-ethylcarbazol-3-yl)-2-(4-ethylpiperazin-1-yl)propanamide
CID 42911814
(2R)-N-(9-ethylcarbazol-3-yl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 31359712
N-(9-ethylcarbazol-3-yl)-2-methyl-3-pyridin-4-ylpropanamide
CID 70240283
1-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907109
1-[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 8530599
(2S)-2-benzylsulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
CID 124582604
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40689904
(2R)-N-(9-ethylcarbazol-3-yl)-2-(4-methylphenoxy)propanamide
CID 1019882
(2R)-N-(9-ethylcarbazol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717773
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 8933608
4-amino-N-(9-ethylcarbazol-3-yl)pentanamide
CID 120558708
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide?
The IUPAC name of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide (CID 2546572) is (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide is CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N+]34CCN(CC3)CC4)ccc21.
What is the InChIKey of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide?
The InChIKey is OJAXJVRHCFCLJW-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H28N4O/c1-3-26-21-7-5-4-6-19(21)20-16-18(8-9-22(20)26)24-23(28)17(2)27-13-10-25(11-14-27)12-15-27/h4-9,16-17H,3,10-15H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide?
(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide has a molecular weight of 377.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(9-ethylcarbazol-3-yl)propanamide is sourced from PubChem (CID 2546572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).