(4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde

C34H49N4O4Si+ — CID 89093731

IUPAC(4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde
SMILES[H]/N=C/N1CC[N+](C)(Cc2cccc3c(OCC4=C(C=O)N5C(=O)[C@H]([C@@H](C)O[Si](CC)(CC)CC)[C@H]5[C@H]4C)cccc23)CC1
InChIInChI=1S/C34H49N4O4Si/c1-7-43(8-2,9-3)42-25(5)32-33-24(4)29(30(21-39)37(33)34(32)40)22-41-31-15-11-13-27-26(12-10-14-28(27)31)20-38(6)18-16-36(23-35)17-19-38/h10-15,21,23-25,32-33,35H,7-9,16-20,22H2,1-6H3/q+1/b35-23+/t24-,25+,32+,33+/m0/s1
InChIKeyXTHMRUNKZNFZRN-CBDJYPMASA-N
MW605.88 g/mol
LogP5.43
Rot. Bonds13

About (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde

(4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde (PubChem CID 89093731) has the molecular formula C34H49N4O4Si+ and a molecular weight of 605.88 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde
PubChem CID89093731
Molecular FormulaC34H49N4O4Si+
Molecular Weight605.88 g/mol
Exact Mass605.35
IUPAC Name(4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde
SMILES[H]/N=C/N1CC[N+](C)(Cc2cccc3c(OCC4=C(C=O)N5C(=O)[C@H]([C@@H](C)O[Si](CC)(CC)CC)[C@H]5[C@H]4C)cccc23)CC1
InChIInChI=1S/C34H49N4O4Si/c1-7-43(8-2,9-3)42-25(5)32-33-24(4)29(30(21-39)37(33)34(32)40)22-41-31-15-11-13-27-26(12-10-14-28(27)31)20-38(6)18-16-36(23-35)17-19-38/h10-15,21,23-25,32-33,35H,7-9,16-20,22H2,1-6H3/q+1/b35-23+/t24-,25+,32+,33+/m0/s1
InChIKeyXTHMRUNKZNFZRN-CBDJYPMASA-N
XLogP5.43
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde?
The IUPAC name of (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde (CID 89093731) is (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde.
What is the SMILES notation for (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde?
The canonical SMILES for (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde is [H]/N=C/N1CC[N+](C)(Cc2cccc3c(OCC4=C(C=O)N5C(=O)[C@H]([C@@H](C)O[Si](CC)(CC)CC)[C@H]5[C@H]4C)cccc23)CC1.
What is the InChIKey of (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde?
The InChIKey is XTHMRUNKZNFZRN-CBDJYPMASA-N. The full InChI is InChI=1S/C34H49N4O4Si/c1-7-43(8-2,9-3)42-25(5)32-33-24(4)29(30(21-39)37(33)34(32)40)22-41-31-15-11-13-27-26(12-10-14-28(27)31)20-38(6)18-16-36(23-35)17-19-38/h10-15,21,23-25,32-33,35H,7-9,16-20,22H2,1-6H3/q+1/b35-23+/t24-,25+,32+,33+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde?
(4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde has a molecular weight of 605.88 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[5-[(4-methanimidoyl-1-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carbaldehyde is sourced from PubChem (CID 89093731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).