6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide

C22H24N6O3 — CID 123847590

IUPAC6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1ccncc1NCC(=O)N1CC2=C(C)C2C1C(=O)NC(=CC=C)N=C
InChIInChI=1S/C22H24N6O3/c1-5-6-17(24-4)27-22(31)21-19-12(2)15(19)11-28(21)18(30)10-26-16-9-25-8-7-14(16)20(23)13(3)29/h5-9,19,21,23,26H,1,4,10-11H2,2-3H3,(H,27,31)/b17-6?,23-20+
InChIKeyDXXIVKHBVSQDSD-DSYIJDMTSA-N
MW420.47 g/mol
LogP1.45
Rot. Bonds9

About 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide

6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide (PubChem CID 123847590) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
PubChem CID123847590
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1ccncc1NCC(=O)N1CC2=C(C)C2C1C(=O)NC(=CC=C)N=C
InChIInChI=1S/C22H24N6O3/c1-5-6-17(24-4)27-22(31)21-19-12(2)15(19)11-28(21)18(30)10-26-16-9-25-8-7-14(16)20(23)13(3)29/h5-9,19,21,23,26H,1,4,10-11H2,2-3H3,(H,27,31)/b17-6?,23-20+
InChIKeyDXXIVKHBVSQDSD-DSYIJDMTSA-N
XLogP1.45
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyethylamino)-4-pyridinyl]-1-iminopropan-2-one
CID 123801734
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-5-ethylpyrrolidine-2-carboxamide
CID 123174515
2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide
CID 123165681
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
CID 123421024
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 90063356
3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
CID 144656393
1-imino-1-[2-methyl-6-(2-methylpyrimidin-5-yl)-3-[[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]propan-2-one
CID 171817564
1-[2-[[3-(2-aminoethanimidoyl)-4-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 123190734
(1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130256925
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(ethylamino)-4-pyridinyl]methanone
CID 105070449
2-[[3-(2-amino-2-oxoethanimidoyl)-4-pyridinyl]amino]acetic acid
CID 90063276
3-(ethylamino)-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyridine-4-carboxamide
CID 105071494

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide (CID 123847590) is 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide is [H]/N=C(\C(C)=O)c1ccncc1NCC(=O)N1CC2=C(C)C2C1C(=O)NC(=CC=C)N=C.
What is the InChIKey of 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
The InChIKey is DXXIVKHBVSQDSD-DSYIJDMTSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-5-6-17(24-4)27-22(31)21-19-12(2)15(19)11-28(21)18(30)10-26-16-9-25-8-7-14(16)20(23)13(3)29/h5-9,19,21,23,26H,1,4,10-11H2,2-3H3,(H,27,31)/b17-6?,23-20+.
What are the key properties of 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide is sourced from PubChem (CID 123847590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).