3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide

C26H33N6O3+ — CID 123949365

IUPAC3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(C3=CCN(C(=O)CCN)CC3)nc3c2=C[N+]=3C(C)C)c(=O)[nH]1
InChIInChI=1S/C26H32N6O3/c1-15(2)32-14-21-19(25(34)28-13-20-16(3)11-17(4)29-26(20)35)12-22(30-24(21)32)18-6-9-31(10-7-18)23(33)5-8-27/h6,11-12,14-15H,5,7-10,13,27H2,1-4H3,(H-,28,29,34,35)/p+1
InChIKeyMKPKTSTXLSPLST-UHFFFAOYSA-O
MW477.59 g/mol
LogP-0.07
Rot. Bonds7

About 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide

3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide (PubChem CID 123949365) has the molecular formula C26H33N6O3+ and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide.

Molecular Properties

Compound Name3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide
PubChem CID123949365
Molecular FormulaC26H33N6O3+
Molecular Weight477.59 g/mol
Exact Mass477.26
IUPAC Name3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(C3=CCN(C(=O)CCN)CC3)nc3c2=C[N+]=3C(C)C)c(=O)[nH]1
InChIInChI=1S/C26H32N6O3/c1-15(2)32-14-21-19(25(34)28-13-20-16(3)11-17(4)29-26(20)35)12-22(30-24(21)32)18-6-9-31(10-7-18)23(33)5-8-27/h6,11-12,14-15H,5,7-10,13,27H2,1-4H3,(H-,28,29,34,35)/p+1
InChIKeyMKPKTSTXLSPLST-UHFFFAOYSA-O
XLogP-0.07
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-piperidin-4-yl-3,6-dihydro-2H-pyridin-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 86703436
3-[[1-[2-[1-[3-(dimethylamino)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methanimidoyl-4-pyridinyl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134525469
3-[[[[6-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 129083280
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate
CID 123346163
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-morpholin-4-yl-3,4-dihydropyridin-5-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 123733943
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 134473245
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38094875
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622213
5-amino-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 155965417
6-(3-acetamidophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide
CID 123292327
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-pyridin-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 71543548
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 140752518

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide?
The IUPAC name of 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide (CID 123949365) is 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide.
What is the SMILES notation for 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide?
The canonical SMILES for 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(C3=CCN(C(=O)CCN)CC3)nc3c2=C[N+]=3C(C)C)c(=O)[nH]1.
What is the InChIKey of 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide?
The InChIKey is MKPKTSTXLSPLST-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N6O3/c1-15(2)32-14-21-19(25(34)28-13-20-16(3)11-17(4)29-26(20)35)12-22(30-24(21)32)18-6-9-31(10-7-18)23(33)5-8-27/h6,11-12,14-15H,5,7-10,13,27H2,1-4H3,(H-,28,29,34,35)/p+1.
What are the key properties of 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide?
3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide has a molecular weight of 477.59 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-propan-2-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxamide is sourced from PubChem (CID 123949365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).